Mn3CrTe2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-766852 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3CrTe2(PO4)6

MP-ID

mp-766852

Elements

Sites

Density

3.5874

g/cm³

Volume

482.24

Å³

Cell a

8.7828

Cell b

8.7828

Cell c

8.7828

α Angle

60.29

β Angle

60.29

γ Angle

60.29

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
14.23	6.2241	29.6	(1,1,0)
20.13	4.4109	100.0	(1,0,-1)
20.22	4.3913	1.9	(2,1,1)
23.70	3.7548	67.0	(2,1,0)
24.74	3.5988	27.5	(2,0,0)
24.89	3.5776	3.9	(2,2,2)
31.25	2.8618	3.1	(2,-1,0)
31.25	2.8618	6.2	(2,0,-1)
31.44	2.8458	1.2	(3,2,2)
32.10	2.7885	18.3	(2,1,-1)
32.22	2.7786	94.7	(3,2,1)
35.24	2.5466	45.8	(2,-1,-1)
35.30	2.5429	1.8	(3,1,0)
35.46	2.5316	3.0	(3,3,2)
40.92	2.2054	5.1	(2,0,-2)
41.11	2.1957	9.6	(4,2,2)
42.91	2.1076	1.4	(3,1,-1)
43.03	2.1023	2.0	(4,2,1)
43.12	2.0980	2.6	(4,3,2)
43.54	2.0788	2.0	(3,0,-1)
43.63	2.0747	18.0	(4,1,1)
46.05	1.9709	2.9	(3,2,-1)
46.18	1.9656	24.8	(4,3,1)
47.87	1.9001	2.4	(4,1,0)

Get direct link

Energy Properties

Formation Energy/atom

-2.31075

eV/atom

Energy/atom

-7.71824

eV/atom

Energy above Hull

0.0856

eV/atom

Uncorrected Energy

-7.0657

eV/atom

Volume/atom

13.40

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035250

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

1.2641

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.642%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7114

smaller = more stable mixing

VEC

4.472

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.158

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzfjv aaadrxyv aaadzvkd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766852

Reference Citation

The crystal structure and related material properties of Mn3CrTe2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-766852, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mn3CrTe2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.78284345
_cell_length_b   8.78284345
_cell_length_c   8.78284314
_cell_angle_alpha   60.29347199
_cell_angle_beta   60.29347199
_cell_angle_gamma   60.29347365
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3CrTe2(PO4)6
_chemical_formula_sum   'Mn3 Cr1 Te2 P6 O24'
_cell_volume   482.24215458
_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
  Mn  Mn0  1  0.84497900  0.84497900  0.84497900  1.0
  Mn  Mn1  1  0.65378400  0.65378400  0.65378400  1.0
  Mn  Mn2  1  0.34931200  0.34931200  0.34931200  1.0
  Cr  Cr3  1  0.14566200  0.14566200  0.14566200  1.0
  Te  Te4  1  0.99267400  0.99267400  0.99267400  1.0
  Te  Te5  1  0.49934100  0.49934100  0.49934100  1.0
  P  P6  1  0.95626300  0.24996800  0.54184800  1.0
  P  P7  1  0.54184800  0.95626300  0.24996800  1.0
  P  P8  1  0.24996800  0.54184800  0.95626300  1.0
  P  P9  1  0.75322200  0.44709200  0.05314800  1.0
  P  P10  1  0.44709200  0.05314800  0.75322200  1.0
  P  P11  1  0.05314800  0.75322200  0.44709200  1.0
  O  O12  1  0.90580700  0.69243400  0.47423000  1.0
  O  O13  1  0.69243400  0.47423000  0.90580700  1.0
  O  O14  1  0.93533000  0.08804600  0.74443800  1.0
  O  O15  1  0.47423000  0.90580700  0.69243400  1.0
  O  O16  1  0.75612200  0.40124600  0.56568500  1.0
  O  O17  1  0.00048400  0.17999700  0.39321600  1.0
  O  O18  1  0.74443800  0.93533000  0.08804600  1.0
  O  O19  1  0.56568500  0.75612200  0.40124600  1.0
  O  O20  1  0.40124600  0.56568500  0.75612200  1.0
  O  O21  1  0.81060200  0.60030200  0.02044600  1.0
  O  O22  1  0.91290500  0.25129700  0.07757500  1.0
  O  O23  1  0.60030200  0.02044600  0.81060200  1.0
  O  O24  1  0.39321600  0.00048400  0.17999700  1.0
  O  O25  1  0.08804600  0.74443800  0.93533000  1.0
  O  O26  1  0.17999700  0.39321600  0.00048400  1.0
  O  O27  1  0.59460000  0.42472600  0.25234400  1.0
  O  O28  1  0.42472600  0.25234400  0.59460000  1.0
  O  O29  1  0.25129700  0.07757500  0.91290500  1.0
  O  O30  1  0.02044600  0.81060200  0.60030200  1.0
  O  O31  1  0.25234400  0.59460000  0.42472600  1.0
  O  O32  1  0.51494000  0.09957300  0.31636200  1.0
  O  O33  1  0.07757500  0.91290500  0.25129700  1.0
  O  O34  1  0.31636200  0.51494000  0.09957300  1.0
  O  O35  1  0.09957300  0.31636200  0.51494000  1.0

Get direct link