MnCr3Te2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-759795 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnCr3Te2(PO4)6

MP-ID

mp-759795

Elements

Sites

Density

3.6072

g/cm³

Volume

476.90

Å³

Cell a

8.8614

Cell b

8.8614

Cell c

8.8614

α Angle

58.65

β Angle

58.65

γ Angle

58.65

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
14.29	6.1998	26.7	(1,1,0)
20.05	4.4288	1.7	(2,1,1)
20.46	4.3403	100.0	(1,0,-1)
23.84	3.7318	64.4	(2,1,0)
24.36	3.6540	3.3	(2,2,2)
25.04	3.5556	28.7	(2,0,0)
30.93	2.8911	1.0	(3,2,2)
31.76	2.8178	10.0	(2,0,-1)
32.02	2.7953	91.9	(3,2,1)
32.55	2.7505	20.5	(2,1,-1)
34.85	2.5747	5.9	(3,3,2)
35.59	2.5226	2.5	(3,1,0)
35.83	2.5059	40.2	(2,-1,-1)
40.75	2.2144	10.4	(4,2,2)
41.62	2.1701	4.8	(2,0,-2)
42.56	2.1243	3.0	(4,3,2)
42.97	2.1047	1.6	(4,3,3)
42.98	2.1044	1.9	(4,2,1)
43.50	2.0804	1.3	(3,1,-1)
43.81	2.0666	8.7	(1,1,4)
43.81	2.0666	8.4	(3,3,0)
44.22	2.0483	2.7	(3,0,-1)
46.01	1.9725	27.0	(4,3,1)
46.61	1.9488	2.3	(3,2,-1)

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Energy Properties

Formation Energy/atom

-2.33829

eV/atom

Energy/atom

-7.77306

eV/atom

Energy above Hull

0.0888

eV/atom

Uncorrected Energy

-7.1021

eV/atom

Volume/atom

13.25

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031450

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

5.5489

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.728%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6997

smaller = more stable mixing

VEC

4.417

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.549

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabyzzi aaadzjvl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-759795

Reference Citation

The crystal structure and related material properties of MnCr3Te2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-759795, 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_MnCr3Te2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86137500
_cell_length_b   8.86137500
_cell_length_c   8.86137528
_cell_angle_alpha   58.65464466
_cell_angle_beta   58.65464466
_cell_angle_gamma   58.65464451
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCr3Te2(PO4)6
_chemical_formula_sum   'Mn1 Cr3 Te2 P6 O24'
_cell_volume   476.89688745
_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  0.84488800  0.84488800  0.84488800  1.0
  Cr  Cr1  1  0.14489600  0.14489600  0.14489600  1.0
  Cr  Cr2  1  0.35298000  0.35298000  0.35298000  1.0
  Cr  Cr3  1  0.64784900  0.64784900  0.64784900  1.0
  Te  Te4  1  0.99114800  0.99114800  0.99114800  1.0
  Te  Te5  1  0.49727500  0.49727500  0.49727500  1.0
  P  P6  1  0.45243700  0.75041300  0.04514700  1.0
  P  P7  1  0.75041300  0.04514700  0.45243700  1.0
  P  P8  1  0.04514700  0.45243700  0.75041300  1.0
  P  P9  1  0.96263500  0.53787900  0.25532300  1.0
  P  P10  1  0.25532300  0.96263500  0.53787900  1.0
  P  P11  1  0.53787900  0.25532300  0.96263500  1.0
  O  O12  1  0.50563300  0.30878400  0.11556600  1.0
  O  O13  1  0.11556600  0.50563300  0.30878400  1.0
  O  O14  1  0.25578100  0.91481600  0.06778600  1.0
  O  O15  1  0.30878400  0.11556600  0.50563300  1.0
  O  O16  1  0.42339800  0.58143900  0.23944900  1.0
  O  O17  1  0.59985600  0.79876400  0.03056200  1.0
  O  O18  1  0.91481600  0.06778600  0.25578100  1.0
  O  O19  1  0.58143900  0.23944900  0.42339800  1.0
  O  O20  1  0.23944900  0.42339800  0.58143900  1.0
  O  O21  1  0.99377600  0.39087900  0.19282700  1.0
  O  O22  1  0.94066900  0.74103200  0.08913400  1.0
  O  O23  1  0.19282700  0.99377600  0.39087900  1.0
  O  O24  1  0.79876400  0.03056200  0.59985600  1.0
  O  O25  1  0.06778600  0.25578100  0.91481600  1.0
  O  O26  1  0.03056200  0.59985600  0.79876400  1.0
  O  O27  1  0.76770700  0.56339700  0.41962000  1.0
  O  O28  1  0.41962000  0.76770700  0.56339700  1.0
  O  O29  1  0.08913400  0.94066900  0.74103200  1.0
  O  O30  1  0.39087900  0.19282700  0.99377600  1.0
  O  O31  1  0.56339700  0.41962000  0.76770700  1.0
  O  O32  1  0.70256700  0.88442500  0.48926200  1.0
  O  O33  1  0.74103200  0.08913400  0.94066900  1.0
  O  O34  1  0.88442500  0.48926200  0.70256700  1.0
  O  O35  1  0.48926200  0.70256700  0.88442500  1.0

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