Cr2Te(PO4)3

High-Entropy Materials HEA

MP-ID: mp-775273 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

Cr2Te(PO4)3

MP-ID

mp-775273

Elements

Sites

Density

3.6395

g/cm³

Volume

471.31

Å³

Cell a

8.9043

Cell b

8.9043

Cell c

8.9043

α Angle

57.57

β Angle

57.57

γ Angle

57.57

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
14.35	6.1726	35.2	(1,1,0)
19.97	4.4461	1.9	(2,1,1)
20.72	4.2876	100.0	(1,0,-1)
20.72	4.2876	50.0	(1,-1,0)
23.99	3.7100	92.6	(2,1,0)
24.05	3.7005	3.6	(2,2,2)
25.29	3.5214	42.6	(2,0,0)
31.95	2.8014	46.6	(2,1,3)
31.95	2.8014	93.2	(3,2,1)
32.14	2.7847	15.2	(2,0,-1)
32.91	2.7213	22.4	(2,1,-1)
32.91	2.7213	11.2	(2,-1,1)
34.50	2.5998	11.8	(3,3,2)
35.85	2.5049	5.4	(3,1,0)
36.29	2.4755	54.1	(2,-1,-1)
40.58	2.2230	16.5	(4,2,2)
42.15	2.1438	7.3	(2,0,-2)
42.27	2.1383	4.5	(4,3,2)
42.50	2.1273	4.0	(4,3,3)
43.03	2.1020	2.0	(4,2,1)
43.97	2.0592	1.1	(1,-1,3)
43.97	2.0592	2.1	(3,1,-1)
44.01	2.0575	18.3	(1,1,4)
44.01	2.0575	6.5	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.34017

eV/atom

Energy/atom

-7.78858

eV/atom

Energy above Hull

0.0936

eV/atom

Uncorrected Energy

-7.1085

eV/atom

Volume/atom

13.09

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021220

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

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

11.7525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.771%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6937

smaller = more stable mixing

VEC

4.389

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.256

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziyg aaadwqjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775273

Reference Citation

The crystal structure and related material properties of Cr2Te(PO4)3 were obtained from the Materials Project database (MP-ID: mp-775273, 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_Cr2Te(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.90425308
_cell_length_b   8.90425308
_cell_length_c   8.90425328
_cell_angle_alpha   57.56987276
_cell_angle_beta   57.56987276
_cell_angle_gamma   57.56987216
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Te(PO4)3
_chemical_formula_sum   'Cr4 Te2 P6 O24'
_cell_volume   471.31216399
_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
  Cr  Cr0  1  0.14735000  0.14735000  0.14735000  1.0
  Cr  Cr1  1  0.35265000  0.35265000  0.35265000  1.0
  Cr  Cr2  1  0.64735000  0.64735000  0.64735000  1.0
  Cr  Cr3  1  0.85265000  0.85265000  0.85265000  1.0
  Te  Te4  1  0.00000000  0.00000000  0.00000000  1.0
  Te  Te5  1  0.50000000  0.50000000  0.50000000  1.0
  P  P6  1  0.46229700  0.75000000  0.03770300  1.0
  P  P7  1  0.75000000  0.03770300  0.46229700  1.0
  P  P8  1  0.03770300  0.46229700  0.75000000  1.0
  P  P9  1  0.96229700  0.53770300  0.25000000  1.0
  P  P10  1  0.25000000  0.96229700  0.53770300  1.0
  P  P11  1  0.53770300  0.25000000  0.96229700  1.0
  O  O12  1  0.51337000  0.29047600  0.12059900  1.0
  O  O13  1  0.12059900  0.51337000  0.29047600  1.0
  O  O14  1  0.26861400  0.92218500  0.06355000  1.0
  O  O15  1  0.29047600  0.12059900  0.51337000  1.0
  O  O16  1  0.43645000  0.57781500  0.23138600  1.0
  O  O17  1  0.62059900  0.79047600  0.01337000  1.0
  O  O18  1  0.92218500  0.06355000  0.26861400  1.0
  O  O19  1  0.57781500  0.23138600  0.43645000  1.0
  O  O20  1  0.23138600  0.43645000  0.57781500  1.0
  O  O21  1  0.98663000  0.37940100  0.20952400  1.0
  O  O22  1  0.93645000  0.73138600  0.07781500  1.0
  O  O23  1  0.20952400  0.98663000  0.37940100  1.0
  O  O24  1  0.79047600  0.01337000  0.62059900  1.0
  O  O25  1  0.06355000  0.26861400  0.92218500  1.0
  O  O26  1  0.01337000  0.62059900  0.79047600  1.0
  O  O27  1  0.76861400  0.56355000  0.42218500  1.0
  O  O28  1  0.42218500  0.76861400  0.56355000  1.0
  O  O29  1  0.07781500  0.93645000  0.73138600  1.0
  O  O30  1  0.37940100  0.20952400  0.98663000  1.0
  O  O31  1  0.56355000  0.42218500  0.76861400  1.0
  O  O32  1  0.70952400  0.87940100  0.48663000  1.0
  O  O33  1  0.73138600  0.07781500  0.93645000  1.0
  O  O34  1  0.87940100  0.48663000  0.70952400  1.0
  O  O35  1  0.48663000  0.70952400  0.87940100  1.0

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