CuSb(PO4)2

High-Entropy Materials HEA

MP-ID: mp-755148 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CuSb(PO4)2

MP-ID

mp-755148

Elements

Sites

Density

3.9894

g/cm³

Volume

312.38

Å³

Cell a

6.2327

Cell b

5.0177

Cell c

10.0009

α Angle

87.16

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

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
16.77	5.2878	24.1	(1,0,1)
17.70	5.0116	13.3	(0,1,0)
17.76	4.9943	100.0	(0,0,2)
19.42	4.5709	44.7	(0,1,1)
20.21	4.3931	30.5	(0,1,-1)
22.82	3.8974	2.2	(1,0,2)
24.15	3.6859	70.0	(1,1,1)
24.53	3.6285	30.1	(0,1,2)
24.80	3.5908	76.5	(1,1,-1)
28.46	3.1358	10.6	(1,1,2)
28.65	3.1164	90.7	(2,0,0)
29.57	3.0206	18.1	(1,1,-2)
30.44	2.9368	4.9	(1,0,3)
31.52	2.8388	13.7	(0,1,3)
33.03	2.7121	10.1	(0,1,-3)
33.87	2.6464	4.2	(2,1,0)
33.91	2.6439	14.5	(2,0,2)
34.72	2.5834	49.8	(1,1,3)
34.84	2.5749	16.3	(2,1,1)
35.31	2.5418	10.8	(2,1,-1)
35.84	2.5058	2.4	(0,2,0)
36.12	2.4869	50.4	(1,1,-3)
36.54	2.4594	12.5	(0,2,1)
37.43	2.4026	12.7	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.10617

eV/atom

Energy/atom

-6.99307

eV/atom

Energy above Hull

0.0707

eV/atom

Uncorrected Energy

-6.5351

eV/atom

Volume/atom

13.02

Å³

c/a Ratio

1.6046

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3372

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

0.9405

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

38.204%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6437

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.415

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzoim aaadrpqv aaadyvjf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-755148

Reference Citation

The crystal structure and related material properties of CuSb(PO4)2 were obtained from the Materials Project database (MP-ID: mp-755148, 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

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Raw CIF Data

# generated using pymatgen
data_CuSb(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23269900
_cell_length_b   5.01770500
_cell_length_c   10.00091503
_cell_angle_alpha   87.16465138
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuSb(PO4)2
_chemical_formula_sum   'Cu2 Sb2 P4 O16'
_cell_volume   312.38417924
_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
  Cu  Cu0  1  0.25000000  0.91226900  0.71506200  1.0
  Cu  Cu1  1  0.75000000  0.08773100  0.28493800  1.0
  Sb  Sb2  1  0.75000000  0.46254400  0.77924400  1.0
  Sb  Sb3  1  0.25000000  0.53745600  0.22075600  1.0
  P  P4  1  0.25000000  0.40955700  0.89951800  1.0
  P  P5  1  0.75000000  0.91563100  0.59283600  1.0
  P  P6  1  0.25000000  0.08436900  0.40716400  1.0
  P  P7  1  0.75000000  0.59044300  0.10048200  1.0
  O  O8  1  0.75000000  0.68501100  0.94915500  1.0
  O  O9  1  0.25000000  0.71289200  0.88511700  1.0
  O  O10  1  0.05053100  0.27812600  0.83059800  1.0
  O  O11  1  0.44946900  0.27812600  0.83059800  1.0
  O  O12  1  0.94036300  0.76251200  0.67142400  1.0
  O  O13  1  0.55963700  0.76251200  0.67142400  1.0
  O  O14  1  0.75000000  0.21944900  0.61439700  1.0
  O  O15  1  0.25000000  0.13619800  0.55429900  1.0
  O  O16  1  0.75000000  0.86380200  0.44570100  1.0
  O  O17  1  0.25000000  0.78055100  0.38560300  1.0
  O  O18  1  0.05963700  0.23748800  0.32857600  1.0
  O  O19  1  0.44036300  0.23748800  0.32857600  1.0
  O  O20  1  0.55053100  0.72187400  0.16940200  1.0
  O  O21  1  0.94946900  0.72187400  0.16940200  1.0
  O  O22  1  0.75000000  0.28710800  0.11488300  1.0
  O  O23  1  0.25000000  0.31498900  0.05084500  1.0

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