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Sb(PO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-684083 · Space group: C2/m (#12)

Basic Information

Formula
Sb(PO3)4
MP-ID
mp-684083
Elements
3
Sites
34
Density
2.5728
g/cm³
Volume
564.93
ų
Cell a
10.5398
Å
Cell b
10.5398
Å
Cell c
5.4496
Å
α Angle
81.93
°
β Angle
81.93
°
γ Angle
71.34
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
10.49 8.4336 67.3 (1,1,0)
14.41 6.1460 100.0 (1,-1,0)
16.52 5.3676 6.5 (0,0,1)
17.34 5.1129 26.6 (2,1,0)
17.86 4.9670 13.5 (2,0,0)
17.97 4.9371 3.1 (1,0,1)
17.99 4.9305 3.2 (1,1,1)
19.58 4.5334 4.5 (1,0,-1)
21.07 4.2168 4.0 (2,2,0)
21.10 4.2108 22.3 (1,1,-1)
21.99 4.0428 49.8 (1,-1,1)
22.05 4.0320 3.7 (2,1,1)
22.33 3.9815 2.0 (2,-1,0)
23.13 3.8459 3.4 (2,0,1)
24.49 3.6350 32.6 (2,2,1)
25.62 3.4771 12.2 (3,1,0)
25.64 3.4737 20.4 (2,0,-1)
25.89 3.4420 12.9 (2,1,-1)
26.93 3.3113 2.2 (3,0,0)
27.34 3.2621 3.8 (2,-1,1)
27.42 3.2532 3.0 (3,2,0)
28.45 3.1372 1.8 (2,-1,-1)
28.53 3.1287 20.7 (3,1,1)
29.64 3.0135 1.1 (3,2,1)
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Energy Properties

Formation Energy/atom
-2.33918
eV/atom
Energy/atom
-7.34897
eV/atom
Energy above Hull
0.0735
eV/atom
Uncorrected Energy
-6.8640
eV/atom
Volume/atom
16.62
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
1.9957
μB
Mag. Ordering
FM
Mag. Sites
2
Magnetization/Volume
0.003530
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.706
Element Family
Metalloid-Nonmetal
Solute Fraction
0.294
Interstitial Fraction
0.235

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7530
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
6.2602
J/mol·K
Ω Parameter
0.8379
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
35.249%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5831
smaller = more stable mixing
VEC
4.294
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.244
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6854
SS Former
0
Phase Tendency
IM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.625
Family
Interstitial Alloy
Matrix Element
O · 0.706

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-684083
Reference Citation

The crystal structure and related material properties of Sb(PO3)4 were obtained from the Materials Project database (MP-ID: mp-684083, 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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Sb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.53976274
_cell_length_b   10.53976274
_cell_length_c   5.44954605
_cell_angle_alpha   81.93320118
_cell_angle_beta   81.93320118
_cell_angle_gamma   71.34083640
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb(PO3)4
_chemical_formula_sum   'Sb2 P8 O24'
_cell_volume   564.93084950
_cell_formula_units_Z   2
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  0.00000000  0.50000000  0.00000000  1.0
  Sb  Sb1  1  0.50000000  0.00000000  0.00000000  1.0
  P  P2  1  0.05202300  0.29305100  0.54579400  1.0
  P  P3  1  0.77177200  0.37327100  0.81898000  1.0
  P  P4  1  0.37327100  0.77177200  0.81898000  1.0
  P  P5  1  0.94797700  0.70694900  0.45420600  1.0
  P  P6  1  0.29305100  0.05202300  0.54579400  1.0
  P  P7  1  0.22822800  0.62672900  0.18102000  1.0
  P  P8  1  0.62672900  0.22822800  0.18102000  1.0
  P  P9  1  0.70694900  0.94797700  0.45420600  1.0
  O  O10  1  0.13954500  0.13954500  0.62010200  1.0
  O  O11  1  0.93597600  0.68258600  0.73655700  1.0
  O  O12  1  0.28797500  0.90736300  0.64998000  1.0
  O  O13  1  0.38686100  0.09656900  0.67971900  1.0
  O  O14  1  0.68258600  0.93597600  0.73655700  1.0
  O  O15  1  0.56039800  0.34053100  0.32905000  1.0
  O  O16  1  0.18137600  0.53815500  0.03113500  1.0
  O  O17  1  0.53815500  0.18137600  0.03113500  1.0
  O  O18  1  0.81862400  0.46184500  0.96886500  1.0
  O  O19  1  0.75881100  0.24118900  0.00000000  1.0
  O  O20  1  0.71202500  0.09263700  0.35002000  1.0
  O  O21  1  0.90736300  0.28797500  0.64998000  1.0
  O  O22  1  0.34053100  0.56039800  0.32905000  1.0
  O  O23  1  0.61313900  0.90343100  0.32028100  1.0
  O  O24  1  0.24118900  0.75881100  0.00000000  1.0
  O  O25  1  0.31741400  0.06402400  0.26344300  1.0
  O  O26  1  0.86045500  0.86045500  0.37989800  1.0
  O  O27  1  0.43960200  0.65946900  0.67095000  1.0
  O  O28  1  0.90343100  0.61313900  0.32028100  1.0
  O  O29  1  0.46184500  0.81862400  0.96886500  1.0
  O  O30  1  0.65946900  0.43960200  0.67095000  1.0
  O  O31  1  0.09656900  0.38686100  0.67971900  1.0
  O  O32  1  0.06402400  0.31741400  0.26344300  1.0
  O  O33  1  0.09263700  0.71202500  0.35002000  1.0
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