Sb(PO3)5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-684537 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Sb(PO3)5

MP-ID

mp-684537

Elements

Sites

Density

2.7161

g/cm³

Volume

1,263.39

Å³

Cell a

14.0499

Cell b

9.4280

Cell c

10.4553

α Angle

65.82

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Monoclinic P

Stability

Packing Fraction

0.5240

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.29	8.6006	100.0	(0,1,0)
12.07	7.3354	27.2	(1,1,0)
12.60	7.0249	37.4	(2,0,0)
16.29	5.4407	74.1	(2,1,0)
17.17	5.1630	25.5	(0,1,2)
18.31	4.8461	4.0	(1,1,2)
18.61	4.7689	17.9	(0,0,2)
19.66	4.5158	1.2	(1,0,2)
20.65	4.3003	57.3	(0,2,0)
21.36	4.1602	42.6	(2,1,2)
21.42	4.1489	1.8	(0,2,2)
21.61	4.1130	21.3	(3,1,0)
22.53	3.9456	50.3	(2,0,2)
24.27	3.6677	1.9	(2,2,0)
24.78	3.5929	6.1	(0,1,-2)
24.93	3.5724	67.2	(2,2,2)
25.36	3.5125	2.8	(4,0,0)
25.59	3.4809	9.3	(1,1,-2)
25.68	3.4688	12.7	(3,1,2)
27.89	3.1988	13.5	(2,1,-2)
28.17	3.1675	11.8	(3,2,0)
28.75	3.1055	6.4	(3,2,2)
30.79	2.9041	29.2	(4,1,2)
31.20	2.8669	20.3	(0,3,0)

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Energy Properties

Formation Energy/atom

-2.29487

eV/atom

Energy/atom

-7.31515

eV/atom

Energy above Hull

0.0902

eV/atom

Uncorrected Energy

-6.8244

eV/atom

Volume/atom

15.04

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.2022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.714

Element Family

Metalloid-Nonmetal

Solute Fraction

0.286

Interstitial Fraction

0.238

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7270

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.0443

J/mol·K

Ω Parameter

0.9356

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.454%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5759

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.019

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6617

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.619

Family

Interstitial Alloy

Matrix Element

O · 0.714

Related Tasks

Related computation task IDs (1)

aaaebcbv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-684537

Reference Citation

The crystal structure and related material properties of Sb(PO3)5 were obtained from the Materials Project database (MP-ID: mp-684537, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX

@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

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Raw CIF Data

# generated using pymatgen
data_Sb(PO3)5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   14.04988700
_cell_length_b   9.42801600
_cell_length_c   10.45525562
_cell_angle_alpha   65.81681014
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb(PO3)5
_chemical_formula_sum   'Sb4 P20 O60'
_cell_volume   1263.38894789
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Sb  Sb0  1  0.00022000  0.49890400  0.25063900  1.0
  Sb  Sb1  1  0.99978000  0.50109600  0.74936100  1.0
  Sb  Sb2  1  0.50022000  0.50109600  0.24936100  1.0
  Sb  Sb3  1  0.49978000  0.49890400  0.75063900  1.0
  P  P4  1  0.58873500  0.17327900  0.99098100  1.0
  P  P5  1  0.64552600  0.47836300  0.00332700  1.0
  P  P6  1  0.91126500  0.17327900  0.49098100  1.0
  P  P7  1  0.41435200  0.82467800  0.50589400  1.0
  P  P8  1  0.41126500  0.82672100  0.00901900  1.0
  P  P9  1  0.25114200  0.01354200  0.52247000  1.0
  P  P10  1  0.08873500  0.82672100  0.50901900  1.0
  P  P11  1  0.14552600  0.52163700  0.49667300  1.0
  P  P12  1  0.75114200  0.98645800  0.97753000  1.0
  P  P13  1  0.58564800  0.17532200  0.49410600  1.0
  P  P14  1  0.35551800  0.51937900  0.49589200  1.0
  P  P15  1  0.74885800  0.98645800  0.47753000  1.0
  P  P16  1  0.91435200  0.17532200  0.99410600  1.0
  P  P17  1  0.35447400  0.52163700  0.99667300  1.0
  P  P18  1  0.24885800  0.01354200  0.02247000  1.0
  P  P19  1  0.14448200  0.51937900  0.99589200  1.0
  P  P20  1  0.64448200  0.48062100  0.50410800  1.0
  P  P21  1  0.08564800  0.82467800  0.00589400  1.0
  P  P22  1  0.85447400  0.47836300  0.50332700  1.0
  P  P23  1  0.85551800  0.48062100  0.00410800  1.0
  O  O24  1  0.01332200  0.72177000  0.62108500  1.0
  O  O25  1  0.37678300  0.50687900  0.85927600  1.0
  O  O26  1  0.42176000  0.42876300  0.11779500  1.0
  O  O27  1  0.12321700  0.50687900  0.35927600  1.0
  O  O28  1  0.46095000  0.93256600  0.37936800  1.0
  O  O29  1  0.66132000  0.12323700  0.41301800  1.0
  O  O30  1  0.01323700  0.71924300  0.12262700  1.0
  O  O31  1  0.37677000  0.50285200  0.35903300  1.0
  O  O32  1  0.74963700  0.54581900  0.45918700  1.0
  O  O33  1  0.53905000  0.06743400  0.62063200  1.0
  O  O34  1  0.87678300  0.49312100  0.64072400  1.0
  O  O35  1  0.83636000  0.12382600  0.40677400  1.0
  O  O36  1  0.24635300  0.10999800  0.10308800  1.0
  O  O37  1  0.75364700  0.89000200  0.89691200  1.0
  O  O38  1  0.04469000  0.93753100  0.38116300  1.0
  O  O39  1  0.07769800  0.42645700  0.11779500  1.0
  O  O40  1  0.75198100  0.92567200  0.63217500  1.0
  O  O41  1  0.57769800  0.57354300  0.38220500  1.0
  O  O42  1  0.48667800  0.72177000  0.12108500  1.0
  O  O43  1  0.64919800  0.30745800  0.52859200  1.0
  O  O44  1  0.16132000  0.87676300  0.08698200  1.0
  O  O45  1  0.95531000  0.06246900  0.61883700  1.0
  O  O46  1  0.16364000  0.87617400  0.59322600  1.0
  O  O47  1  0.25036300  0.45418100  0.54081300  1.0
  O  O48  1  0.33868000  0.87676300  0.58698200  1.0
  O  O49  1  0.03905000  0.93256600  0.87936800  1.0
  O  O50  1  0.83868000  0.12323700  0.91301800  1.0
  O  O51  1  0.65251800  0.30646100  0.02415100  1.0
  O  O52  1  0.85080200  0.30745800  0.02859200  1.0
  O  O53  1  0.51323700  0.28075700  0.37737300  1.0
  O  O54  1  0.48676300  0.71924300  0.62262700  1.0
  O  O55  1  0.24801900  0.07432800  0.36782500  1.0
  O  O56  1  0.92230200  0.57354300  0.88220500  1.0
  O  O57  1  0.45531000  0.93753100  0.88116300  1.0
  O  O58  1  0.74801900  0.92567200  0.13217500  1.0
  O  O59  1  0.12323000  0.50285200  0.85903300  1.0
  O  O60  1  0.07824000  0.42876300  0.61779500  1.0
  O  O61  1  0.54469000  0.06246900  0.11883700  1.0
  O  O62  1  0.14919800  0.69254200  0.97140800  1.0
  O  O63  1  0.62323000  0.49714800  0.64096700  1.0
  O  O64  1  0.24963700  0.45418100  0.04081300  1.0
  O  O65  1  0.75036300  0.54581900  0.95918700  1.0
  O  O66  1  0.98676300  0.28075700  0.87737300  1.0
  O  O67  1  0.57824000  0.57123700  0.88220500  1.0
  O  O68  1  0.51332200  0.27823000  0.87891500  1.0
  O  O69  1  0.33636000  0.87617400  0.09322600  1.0
  O  O70  1  0.42230200  0.42645700  0.61779500  1.0
  O  O71  1  0.25198100  0.07432800  0.86782500  1.0
  O  O72  1  0.96095000  0.06743400  0.12063200  1.0
  O  O73  1  0.92176000  0.57123700  0.38220500  1.0
  O  O74  1  0.66364000  0.12382600  0.90677400  1.0
  O  O75  1  0.62321700  0.49312100  0.14072400  1.0
  O  O76  1  0.35080200  0.69254200  0.47140800  1.0
  O  O77  1  0.74635300  0.89000200  0.39691200  1.0
  O  O78  1  0.98667800  0.27823000  0.37891500  1.0
  O  O79  1  0.34748200  0.69353900  0.97584900  1.0
  O  O80  1  0.84748200  0.30646100  0.52415100  1.0
  O  O81  1  0.87677000  0.49714800  0.14096700  1.0
  O  O82  1  0.15251800  0.69353900  0.47584900  1.0
  O  O83  1  0.25364700  0.10999800  0.60308800  1.0

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