Mn3NbCr2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-775967 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3NbCr2(PO4)6

MP-ID

mp-775967

Elements

Sites

Density

3.3668

g/cm³

Volume

459.44

Å³

Cell a

8.5617

Cell b

8.5617

Cell c

8.5617

α Angle

61.57

β Angle

61.57

γ Angle

61.57

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
12.42	7.1271	5.3	(1,0,0)
12.82	6.9064	2.0	(1,1,1)
14.47	6.1227	2.9	(1,1,0)
20.26	4.3822	86.9	(1,0,-1)
20.76	4.2785	15.3	(2,1,1)
23.84	3.7330	1.4	(1,1,-1)
24.05	3.7002	100.0	(2,1,0)
24.47	3.6371	1.1	(2,2,1)
24.99	3.5635	10.4	(2,0,0)
25.80	3.4532	1.0	(2,2,2)
29.17	3.0614	8.2	(2,2,0)
31.48	2.8417	13.3	(2,0,-1)
32.38	2.7648	2.7	(2,1,-1)
33.03	2.7123	76.4	(3,2,1)
35.48	2.5301	46.1	(2,-1,-1)
35.78	2.5096	8.5	(3,1,0)
38.15	2.3587	3.0	(3,2,0)
41.20	2.1911	2.2	(2,0,-2)
42.25	2.1392	8.0	(4,2,2)
43.32	2.0885	2.0	(3,1,-1)
43.95	2.0600	1.6	(4,2,1)
44.39	2.0409	8.7	(3,3,0)
44.45	2.0380	3.6	(4,3,2)
45.37	1.9988	1.9	(4,3,3)

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Energy Properties

Formation Energy/atom

-2.53511

eV/atom

Energy/atom

-8.31670

eV/atom

Energy above Hull

0.0980

eV/atom

Uncorrected Energy

-7.6087

eV/atom

Volume/atom

12.76

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.0008

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043530

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

1.3160

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7497

smaller = more stable mixing

VEC

4.556

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.707

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkbb aaadzsgi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775967

Reference Citation

The crystal structure and related material properties of Mn3NbCr2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-775967, 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_Mn3NbCr2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.56174463
_cell_length_b   8.56174463
_cell_length_c   8.56174436
_cell_angle_alpha   61.57287084
_cell_angle_beta   61.57287084
_cell_angle_gamma   61.57287012
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3NbCr2(PO4)6
_chemical_formula_sum   'Mn3 Nb1 Cr2 P6 O24'
_cell_volume   459.44479062
_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  0.14917800  0.14917800  0.14917800  1.0
  Mn  Mn1  1  0.35281700  0.35281700  0.35281700  1.0
  Mn  Mn2  1  0.64654500  0.64654500  0.64654500  1.0
  Nb  Nb3  1  0.85344500  0.85344500  0.85344500  1.0
  Cr  Cr4  1  0.00275600  0.00275600  0.00275600  1.0
  Cr  Cr5  1  0.50150000  0.50150000  0.50150000  1.0
  P  P6  1  0.44272200  0.74803600  0.05405400  1.0
  P  P7  1  0.54799500  0.25443700  0.94654000  1.0
  P  P8  1  0.94654000  0.54799500  0.25443700  1.0
  P  P9  1  0.25443700  0.94654000  0.54799500  1.0
  P  P10  1  0.74803600  0.05405400  0.44272200  1.0
  P  P11  1  0.05405400  0.44272200  0.74803600  1.0
  O  O12  1  0.32122500  0.09464200  0.51840900  1.0
  O  O13  1  0.51840900  0.32122500  0.09464200  1.0
  O  O14  1  0.90415300  0.07000600  0.24677700  1.0
  O  O15  1  0.09464200  0.51840900  0.32122500  1.0
  O  O16  1  0.82837700  0.98718500  0.60721600  1.0
  O  O17  1  0.60364400  0.25034700  0.44655100  1.0
  O  O18  1  0.07000600  0.24677700  0.90415300  1.0
  O  O19  1  0.25034700  0.44655100  0.60364400  1.0
  O  O20  1  0.40257600  0.17492100  0.98868400  1.0
  O  O21  1  0.44655100  0.60364400  0.25034700  1.0
  O  O22  1  0.75495200  0.09400400  0.92729900  1.0
  O  O23  1  0.98868400  0.40257600  0.17492100  1.0
  O  O24  1  0.98718500  0.60721600  0.82837700  1.0
  O  O25  1  0.24677700  0.90415300  0.07000600  1.0
  O  O26  1  0.56718800  0.40146200  0.74419900  1.0
  O  O27  1  0.60721600  0.82837700  0.98718500  1.0
  O  O28  1  0.74419900  0.56718800  0.40146200  1.0
  O  O29  1  0.92729900  0.75495200  0.09400400  1.0
  O  O30  1  0.40146200  0.74419900  0.56718800  1.0
  O  O31  1  0.17492100  0.98868400  0.40257600  1.0
  O  O32  1  0.90281000  0.48569400  0.67765200  1.0
  O  O33  1  0.09400400  0.92729900  0.75495200  1.0
  O  O34  1  0.48569400  0.67765200  0.90281000  1.0
  O  O35  1  0.67765200  0.90281000  0.48569400  1.0

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