Sb(PO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-672963 · Space group: Pbcn (#60)

Materials Project API

Basic Information

Formula

Sb(PO3)4

MP-ID

mp-672963

Elements

Sites

Density

2.7368

g/cm³

Volume

1,062.17

Å³

Cell a

8.3570

Cell b

9.6704

Cell c

13.1432

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbcn

Point Group

mmm

Crystal System

Orthorhombic

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
12.55	7.0521	86.7	(1,0,1)
13.47	6.5716	16.8	(0,0,2)
15.55	5.6980	100.0	(1,1,1)
18.35	4.8352	7.6	(0,2,0)
19.48	4.5564	28.6	(1,1,2)
22.29	3.9879	9.8	(1,2,1)
22.83	3.8946	68.1	(0,2,2)
23.19	3.8357	19.9	(2,1,0)
24.17	3.6821	36.5	(2,1,1)
24.72	3.6011	25.8	(1,1,3)
25.23	3.5301	1.2	(1,2,2)
25.26	3.5261	2.2	(2,0,2)
26.91	3.3127	33.1	(2,1,2)
28.23	3.1615	1.8	(2,2,0)
29.52	3.0263	30.1	(1,2,3)
30.49	2.9317	11.1	(1,3,1)
30.99	2.8859	9.1	(2,1,3)
32.75	2.7347	3.8	(1,3,2)
32.96	2.7177	30.5	(0,2,4)
34.71	2.5845	1.9	(1,2,4)
35.16	2.5523	14.0	(2,3,0)
35.81	2.5075	6.1	(1,0,5)
35.99	2.4954	5.5	(2,1,4)
36.23	2.4795	7.7	(1,3,3)

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Energy Properties

Formation Energy/atom

-2.37002

eV/atom

Energy/atom

-7.37981

eV/atom

Energy above Hull

0.0427

eV/atom

Uncorrected Energy

-6.8949

eV/atom

Volume/atom

15.62

Å³

c/a Ratio

1.5727

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9256

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.003700

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

0.645

Family

Interstitial Alloy

Matrix Element

O · 0.706

Related Tasks

Related computation task IDs (1)

aaacxsxh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-672963

Reference Citation

The crystal structure and related material properties of Sb(PO3)4 were obtained from the Materials Project database (MP-ID: mp-672963, 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   8.35696800
_cell_length_b   9.67042100
_cell_length_c   13.14319400
_cell_angle_alpha   90.00000000
_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   1062.17246519
_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  0.64001000  0.25000000  0.00000000  1.0
  Sb  Sb1  1  0.85999000  0.75000000  0.50000000  1.0
  Sb  Sb2  1  0.35999000  0.75000000  0.00000000  1.0
  Sb  Sb3  1  0.14001000  0.25000000  0.50000000  1.0
  P  P4  1  0.82632400  0.00252600  0.13756700  1.0
  P  P5  1  0.53466200  0.51158600  0.15634100  1.0
  P  P6  1  0.96533800  0.01158600  0.34365900  1.0
  P  P7  1  0.96533800  0.48841400  0.65634100  1.0
  P  P8  1  0.67367600  0.99747400  0.63756700  1.0
  P  P9  1  0.17367600  0.50252600  0.13756700  1.0
  P  P10  1  0.32632400  0.49747400  0.63756700  1.0
  P  P11  1  0.46533800  0.01158600  0.15634100  1.0
  P  P12  1  0.67367600  0.50252600  0.36243300  1.0
  P  P13  1  0.82632400  0.49747400  0.86243300  1.0
  P  P14  1  0.53466200  0.98841400  0.84365900  1.0
  P  P15  1  0.17367600  0.99747400  0.86243300  1.0
  P  P16  1  0.32632400  0.00252600  0.36243300  1.0
  P  P17  1  0.46533800  0.48841400  0.84365900  1.0
  P  P18  1  0.03466200  0.51158600  0.34365900  1.0
  P  P19  1  0.03466200  0.98841400  0.65634100  1.0
  O  O20  1  0.31553200  0.12591000  0.43600000  1.0
  O  O21  1  0.40897000  0.87575600  0.39304200  1.0
  O  O22  1  0.14540500  0.52876200  0.67890400  1.0
  O  O23  1  0.54654600  0.62294600  0.07482900  1.0
  O  O24  1  0.64540500  0.52876200  0.82109600  1.0
  O  O25  1  0.31553200  0.37409000  0.56400000  1.0
  O  O26  1  0.95345400  0.12294600  0.42517100  1.0
  O  O27  1  0.59103000  0.37575600  0.39304200  1.0
  O  O28  1  0.62911300  0.38019800  0.13311900  1.0
  O  O29  1  0.45345400  0.37705400  0.92517100  1.0
  O  O30  1  0.54654600  0.87705400  0.92517100  1.0
  O  O31  1  0.09868500  0.92571700  0.75988200  1.0
  O  O32  1  0.40131500  0.42571700  0.74011800  1.0
  O  O33  1  0.14540500  0.97123800  0.32109600  1.0
  O  O34  1  0.18446800  0.87409000  0.93600000  1.0
  O  O35  1  0.90131500  0.42571700  0.75988200  1.0
  O  O36  1  0.90897000  0.87575600  0.10695800  1.0
  O  O37  1  0.09103000  0.37575600  0.10695800  1.0
  O  O38  1  0.40131500  0.07428300  0.25988200  1.0
  O  O39  1  0.81553200  0.37409000  0.93600000  1.0
  O  O40  1  0.59103000  0.12424400  0.60695800  1.0
  O  O41  1  0.62911300  0.11980200  0.86688100  1.0
  O  O42  1  0.87088700  0.88019800  0.36688100  1.0
  O  O43  1  0.64540500  0.97123800  0.17890400  1.0
  O  O44  1  0.59868500  0.57428300  0.25988200  1.0
  O  O45  1  0.35459500  0.02876200  0.82109600  1.0
  O  O46  1  0.04654600  0.62294600  0.42517100  1.0
  O  O47  1  0.37088700  0.88019800  0.13311900  1.0
  O  O48  1  0.40897000  0.62424400  0.60695800  1.0
  O  O49  1  0.95345400  0.37705400  0.57482900  1.0
  O  O50  1  0.85459500  0.02876200  0.67890400  1.0
  O  O51  1  0.59868500  0.92571700  0.74011800  1.0
  O  O52  1  0.68446800  0.87409000  0.56400000  1.0
  O  O53  1  0.09103000  0.12424400  0.89304200  1.0
  O  O54  1  0.04654600  0.87705400  0.57482900  1.0
  O  O55  1  0.81553200  0.12591000  0.06400000  1.0
  O  O56  1  0.12911300  0.11980200  0.63311900  1.0
  O  O57  1  0.45345400  0.12294600  0.07482900  1.0
  O  O58  1  0.09868500  0.57428300  0.24011800  1.0
  O  O59  1  0.85459500  0.47123800  0.32109600  1.0
  O  O60  1  0.18446800  0.62591000  0.06400000  1.0
  O  O61  1  0.87088700  0.61980200  0.63311900  1.0
  O  O62  1  0.35459500  0.47123800  0.17890400  1.0
  O  O63  1  0.90131500  0.07428300  0.24011800  1.0
  O  O64  1  0.90897000  0.62424400  0.89304200  1.0
  O  O65  1  0.12911300  0.38019800  0.36688100  1.0
  O  O66  1  0.68446800  0.62591000  0.43600000  1.0
  O  O67  1  0.37088700  0.61980200  0.86688100  1.0

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