Mn3NbCo2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757439 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Mn3NbCo2(PO4)6

MP-ID

mp-757439

Elements

Sites

Density

3.4823

g/cm³

Volume

450.83

Å³

Cell a

8.5524

Cell b

8.5524

Cell c

8.5523

α Angle

60.85

β Angle

60.85

γ Angle

60.85

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
12.54	7.0574	3.2	(1,0,0)
12.76	6.9376	1.2	(1,1,1)
14.56	6.0854	3.0	(1,1,0)
20.51	4.3312	100.0	(1,0,-1)
20.78	4.2755	16.1	(2,1,1)
24.11	3.6914	1.3	(1,1,-1)
24.23	3.6740	91.4	(2,1,0)
24.46	3.6398	1.5	(2,2,1)
25.24	3.5287	15.2	(2,0,0)
29.35	3.0427	12.6	(2,2,0)
31.85	2.8095	14.9	(2,0,-1)
32.74	2.7357	5.7	(2,1,-1)
33.09	2.7075	70.9	(3,2,1)
35.91	2.5006	27.8	(2,-1,-1)
35.91	2.5006	13.9	(1,1,-2)
36.07	2.4897	4.8	(3,1,0)
36.56	2.4580	2.9	(3,3,2)
38.41	2.3434	1.8	(3,2,0)
41.71	2.1656	2.8	(2,0,-2)
42.28	2.1377	11.0	(4,2,2)
43.79	2.0672	2.8	(3,1,-1)
44.14	2.0519	1.9	(4,2,1)
44.41	2.0400	4.2	(4,3,2)
44.67	2.0285	7.7	(4,1,1)

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Energy Properties

Formation Energy/atom

-2.36807

eV/atom

Energy/atom

-8.00968

eV/atom

Energy above Hull

0.1119

eV/atom

Uncorrected Energy

-7.3217

eV/atom

Volume/atom

12.52

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.7687

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.039410

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

1.2757

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.142%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7306

smaller = more stable mixing

VEC

4.722

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadzoma

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757439

Reference Citation

The crystal structure and related material properties of Mn3NbCo2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757439, 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_Mn3NbCo2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.55234504
_cell_length_b   8.55234504
_cell_length_c   8.55234479
_cell_angle_alpha   60.85271006
_cell_angle_beta   60.85271006
_cell_angle_gamma   60.85271068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3NbCo2(PO4)6
_chemical_formula_sum   'Mn3 Nb1 Co2 P6 O24'
_cell_volume   450.82836345
_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  0.35759800  0.35759800  0.35759800  1.0
  Mn  Mn1  1  0.14413600  0.14413600  0.14413600  1.0
  Mn  Mn2  1  0.64300700  0.64300700  0.64300700  1.0
  Nb  Nb3  1  0.85876000  0.85876000  0.85876000  1.0
  Co  Co4  1  0.00479600  0.00479600  0.00479600  1.0
  Co  Co5  1  0.50077100  0.50077100  0.50077100  1.0
  P  P6  1  0.04641000  0.74843000  0.44917600  1.0
  P  P7  1  0.44917600  0.04641000  0.74843000  1.0
  P  P8  1  0.74843000  0.44917600  0.04641000  1.0
  P  P9  1  0.25803800  0.53610400  0.95681600  1.0
  P  P10  1  0.53610400  0.95681600  0.25803800  1.0
  P  P11  1  0.95681600  0.25803800  0.53610400  1.0
  O  O12  1  0.48897300  0.88588100  0.68883300  1.0
  O  O13  1  0.68883300  0.48897300  0.88588100  1.0
  O  O14  1  0.88588100  0.68883300  0.48897300  1.0
  O  O15  1  0.06058500  0.91488000  0.25809200  1.0
  O  O16  1  0.99515300  0.81620800  0.61433300  1.0
  O  O17  1  0.24146200  0.59103300  0.44407200  1.0
  O  O18  1  0.25809200  0.06058500  0.91488000  1.0
  O  O19  1  0.44407200  0.24146200  0.59103300  1.0
  O  O20  1  0.19051200  0.38167300  0.99349500  1.0
  O  O21  1  0.59103300  0.44407200  0.24146200  1.0
  O  O22  1  0.09261300  0.73586000  0.93761500  1.0
  O  O23  1  0.38167300  0.99349500  0.19051200  1.0
  O  O24  1  0.61433300  0.99515300  0.81620800  1.0
  O  O25  1  0.91488000  0.25809200  0.06058500  1.0
  O  O26  1  0.41326100  0.55744200  0.75801600  1.0
  O  O27  1  0.81620800  0.61433300  0.99515300  1.0
  O  O28  1  0.55744200  0.75801600  0.41326100  1.0
  O  O29  1  0.73586000  0.93761500  0.09261300  1.0
  O  O30  1  0.75801600  0.41326100  0.55744200  1.0
  O  O31  1  0.99349500  0.19051200  0.38167300  1.0
  O  O32  1  0.93761500  0.09261300  0.73586000  1.0
  O  O33  1  0.11477400  0.31409600  0.50710900  1.0
  O  O34  1  0.31409600  0.50710900  0.11477400  1.0
  O  O35  1  0.50710900  0.11477400  0.31409600  1.0

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