Sb(PO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673069 · Space group: P2_1/c (#14)

Materials Project API

Basic Information

Formula

Sb(PO3)4

MP-ID

mp-673069

Elements

Sites

Density

2.9928

g/cm³

Volume

971.31

Å³

Cell a

8.8079

Cell b

7.5365

Cell c

15.7700

α Angle

68.10

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/c

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
11.73	7.5463	27.3	(1,0,1)
12.10	7.3162	13.1	(0,0,2)
12.66	6.9928	21.9	(0,1,0)
13.88	6.3817	75.7	(0,1,2)
15.53	5.7053	8.1	(1,1,1)
15.75	5.6279	2.0	(1,0,2)
16.18	5.4767	100.0	(1,1,0)
17.16	5.1678	9.0	(1,1,2)
18.89	4.6984	16.9	(1,1,-1)
20.16	4.4040	6.4	(2,0,0)
20.58	4.3149	30.3	(0,1,-2)
20.82	4.2669	9.0	(1,0,3)
21.07	4.2171	21.6	(2,0,1)
22.85	3.8918	12.9	(0,1,4)
23.43	3.7962	12.0	(2,1,1)
23.58	3.7731	37.5	(2,0,2)
23.76	3.7443	3.5	(0,2,2)
23.88	3.7265	12.3	(2,1,0)
24.33	3.6581	5.6	(0,0,4)
24.56	3.6247	5.5	(2,1,2)
25.48	3.4964	18.7	(0,2,0)
25.82	3.4510	11.8	(2,1,-1)
25.86	3.4459	6.7	(1,2,2)
26.38	3.3783	30.0	(1,0,4)

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Energy Properties

Formation Energy/atom

-2.35791

eV/atom

Energy/atom

-7.36770

eV/atom

Energy above Hull

0.0548

eV/atom

Uncorrected Energy

-6.8828

eV/atom

Volume/atom

14.28

Å³

c/a Ratio

1.7904

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1736

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000180

μB/Å³

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.637

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (2)

aaabqpyf aaacxqod

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673069

Reference Citation

The crystal structure and related material properties of Sb(PO3)4 were obtained from the Materials Project database (MP-ID: mp-673069, 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

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Sb(PO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.80793200
_cell_length_b   7.53647200
_cell_length_c   15.77000244
_cell_angle_alpha   68.10465674
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sb(PO3)4
_chemical_formula_sum   'Sb4 P16 O48'
_cell_volume   971.31328611
_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  0.15717200  0.68689400  0.85436600  1.0
  Sb  Sb1  1  0.65717200  0.31310600  0.64563400  1.0
  Sb  Sb2  1  0.34282800  0.68689400  0.35436600  1.0
  Sb  Sb3  1  0.84282800  0.31310600  0.14563400  1.0
  P  P4  1  0.23813600  0.77258500  0.04620000  1.0
  P  P5  1  0.27197300  0.36446400  0.57102300  1.0
  P  P6  1  0.47051300  0.10090400  0.18600800  1.0
  P  P7  1  0.77197300  0.63553600  0.92897700  1.0
  P  P8  1  0.02948700  0.10090400  0.68600800  1.0
  P  P9  1  0.52948700  0.89909600  0.81399200  1.0
  P  P10  1  0.55029300  0.34430500  0.28500700  1.0
  P  P11  1  0.44970700  0.65569500  0.71499300  1.0
  P  P12  1  0.22802700  0.36446400  0.07102300  1.0
  P  P13  1  0.05029300  0.65569500  0.21499300  1.0
  P  P14  1  0.94970700  0.34430500  0.78500700  1.0
  P  P15  1  0.26186400  0.77258500  0.54620000  1.0
  P  P16  1  0.76186400  0.22741500  0.95380000  1.0
  P  P17  1  0.72802700  0.63553600  0.42897700  1.0
  P  P18  1  0.97051300  0.89909600  0.31399200  1.0
  P  P19  1  0.73813600  0.22741500  0.45380000  1.0
  O  O20  1  0.60261700  0.09541600  0.77579500  1.0
  O  O21  1  0.13495800  0.88851800  0.34015400  1.0
  O  O22  1  0.93992400  0.79985300  0.24013500  1.0
  O  O23  1  0.37717600  0.79662600  0.62285700  1.0
  O  O24  1  0.86504200  0.11148200  0.65984600  1.0
  O  O25  1  0.59560400  0.73596800  0.36998400  1.0
  O  O26  1  0.87079500  0.10602600  0.46454100  1.0
  O  O27  1  0.63495800  0.11148200  0.15984600  1.0
  O  O28  1  0.10261700  0.90458400  0.72420500  1.0
  O  O29  1  0.21101100  0.42179600  0.96804100  1.0
  O  O30  1  0.12282400  0.79662600  0.12285700  1.0
  O  O31  1  0.36504200  0.88851800  0.84015400  1.0
  O  O32  1  0.40439600  0.26403200  0.63001600  1.0
  O  O33  1  0.33188000  0.57691700  0.78999400  1.0
  O  O34  1  0.95872300  0.50151400  0.20102200  1.0
  O  O35  1  0.28309500  0.54349700  0.09440200  1.0
  O  O36  1  0.71101100  0.57820400  0.53195900  1.0
  O  O37  1  0.87717600  0.20337400  0.87714300  1.0
  O  O38  1  0.12582600  0.22982500  0.59851700  1.0
  O  O39  1  0.37417400  0.22982500  0.09851700  1.0
  O  O40  1  0.89738300  0.09541600  0.27579500  1.0
  O  O41  1  0.83188000  0.42308300  0.71000600  1.0
  O  O42  1  0.78898900  0.57820400  0.03195900  1.0
  O  O43  1  0.12881100  0.78732000  0.96752200  1.0
  O  O44  1  0.66812000  0.42308300  0.21000600  1.0
  O  O45  1  0.54127700  0.50151400  0.70102200  1.0
  O  O46  1  0.28898900  0.42179600  0.46804100  1.0
  O  O47  1  0.62282400  0.20337400  0.37714300  1.0
  O  O48  1  0.12920500  0.89397400  0.53545900  1.0
  O  O49  1  0.09560400  0.26403200  0.13001600  1.0
  O  O50  1  0.37079500  0.89397400  0.03545900  1.0
  O  O51  1  0.45872300  0.49848600  0.29897800  1.0
  O  O52  1  0.62881100  0.21268000  0.53247800  1.0
  O  O53  1  0.87118900  0.21268000  0.03247800  1.0
  O  O54  1  0.90439600  0.73596800  0.86998400  1.0
  O  O55  1  0.21690500  0.54349700  0.59440200  1.0
  O  O56  1  0.37118900  0.78732000  0.46752200  1.0
  O  O57  1  0.62920500  0.10602600  0.96454100  1.0
  O  O58  1  0.87417400  0.77017500  0.40148300  1.0
  O  O59  1  0.04127700  0.49848600  0.79897800  1.0
  O  O60  1  0.06007600  0.20014700  0.75986500  1.0
  O  O61  1  0.16812000  0.57691700  0.28999400  1.0
  O  O62  1  0.78309500  0.45650300  0.40559800  1.0
  O  O63  1  0.56007600  0.79985300  0.74013500  1.0
  O  O64  1  0.71690500  0.45650300  0.90559800  1.0
  O  O65  1  0.43992400  0.20014700  0.25986500  1.0
  O  O66  1  0.39738300  0.90458400  0.22420500  1.0
  O  O67  1  0.62582600  0.77017500  0.90148300  1.0

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