Cr2Fe3Te(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775014 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2Fe3Te(PO4)6

MP-ID

mp-775014

Elements

Sites

Density

3.4968

g/cm³

Volume

460.14

Å³

Cell a

8.5834

Cell b

8.5834

Cell c

8.5834

α Angle

61.29

β Angle

61.29

γ Angle

61.29

Space Group

Point Group

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
12.43	7.1209	6.8	(1,0,0)
12.76	6.9392	2.4	(1,1,1)
14.46	6.1264	5.7	(1,1,0)
20.30	4.3752	100.0	(1,0,-1)
20.70	4.2901	22.6	(2,1,1)
23.87	3.7278	2.8	(1,1,-1)
24.05	3.7010	91.8	(2,1,0)
24.39	3.6490	3.1	(2,2,1)
25.01	3.5604	9.8	(2,0,0)
25.68	3.4696	1.8	(2,2,2)
29.15	3.0632	12.2	(2,2,0)
31.53	2.8375	9.0	(2,0,-1)
31.53	2.8375	4.5	(2,-1,0)
31.94	2.8023	1.0	(3,1,1)
32.34	2.7684	1.4	(3,2,2)
32.42	2.7616	1.9	(2,1,-1)
32.95	2.7185	82.4	(3,2,1)
35.54	2.5260	48.1	(2,-1,-1)
35.78	2.5093	11.1	(3,1,0)
36.51	2.4611	1.2	(3,3,2)
37.91	2.3736	1.2	(3,0,0)
38.14	2.3598	4.0	(3,2,0)
41.27	2.1876	3.6	(2,0,-2)
42.13	2.1450	8.3	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.29950

eV/atom

Energy/atom

-7.83015

eV/atom

Energy above Hull

0.0958

eV/atom

Uncorrected Energy

-7.0731

eV/atom

Volume/atom

12.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

22.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047810

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

1.5976

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.891%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6879

smaller = more stable mixing

VEC

4.611

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.057

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkaa aaadzrgl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775014

Reference Citation

The crystal structure and related material properties of Cr2Fe3Te(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775014, 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_Cr2Fe3Te(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.58342043
_cell_length_b   8.58342043
_cell_length_c   8.58342046
_cell_angle_alpha   61.29078245
_cell_angle_beta   61.29078245
_cell_angle_gamma   61.29077976
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Fe3Te(PO4)6
_chemical_formula_sum   'Cr2 Fe3 Te1 P6 O24'
_cell_volume   460.13862007
_cell_formula_units_Z   1
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  0.99693600  0.99693600  0.99693600  1.0
  Cr  Cr1  1  0.50138500  0.50138500  0.50138500  1.0
  Fe  Fe2  1  0.85202800  0.85202800  0.85202800  1.0
  Fe  Fe3  1  0.64750400  0.64750400  0.64750400  1.0
  Fe  Fe4  1  0.35408700  0.35408700  0.35408700  1.0
  Te  Te5  1  0.14755500  0.14755500  0.14755500  1.0
  P  P6  1  0.94541900  0.25360300  0.55816100  1.0
  P  P7  1  0.55816100  0.94541900  0.25360300  1.0
  P  P8  1  0.74223500  0.45768000  0.04882400  1.0
  P  P9  1  0.45768000  0.04882400  0.74223500  1.0
  P  P10  1  0.04882400  0.74223500  0.45768000  1.0
  P  P11  1  0.25360300  0.55816100  0.94541900  1.0
  O  O12  1  0.89710700  0.66911800  0.50263700  1.0
  O  O13  1  0.66911800  0.50263700  0.89710700  1.0
  O  O14  1  0.93393500  0.09546300  0.75289800  1.0
  O  O15  1  0.50263700  0.89710700  0.66911800  1.0
  O  O16  1  0.97465800  0.17835100  0.41071500  1.0
  O  O17  1  0.74932900  0.40831800  0.57164300  1.0
  O  O18  1  0.75289800  0.93393500  0.09546300  1.0
  O  O19  1  0.57164300  0.74932900  0.40831800  1.0
  O  O20  1  0.82208600  0.60524000  0.00481700  1.0
  O  O21  1  0.40831800  0.57164300  0.74932900  1.0
  O  O22  1  0.89804400  0.25525800  0.05736100  1.0
  O  O23  1  0.60524000  0.00481700  0.82208600  1.0
  O  O24  1  0.41071500  0.97465800  0.17835100  1.0
  O  O25  1  0.09546300  0.75289800  0.93393500  1.0
  O  O26  1  0.59161700  0.44021200  0.24834500  1.0
  O  O27  1  0.17835100  0.41071500  0.97465800  1.0
  O  O28  1  0.44021200  0.24834500  0.59161700  1.0
  O  O29  1  0.25525800  0.05736100  0.89804400  1.0
  O  O30  1  0.24834500  0.59161700  0.44021200  1.0
  O  O31  1  0.00481700  0.82208600  0.60524000  1.0
  O  O32  1  0.50199200  0.10873900  0.31670100  1.0
  O  O33  1  0.05736100  0.89804400  0.25525800  1.0
  O  O34  1  0.31670100  0.50199200  0.10873900  1.0
  O  O35  1  0.10873900  0.31670100  0.50199200  1.0

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