MnCo(PO4)2

High-Entropy Materials HEA

MP-ID: mp-771988 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

MnCo(PO4)2

MP-ID

mp-771988

Elements

Sites

Density

3.4532

g/cm³

Volume

438.28

Å³

Cell a

8.4536

Cell b

8.4536

Cell c

8.4536

α Angle

61.16

β Angle

61.16

γ Angle

61.16

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
14.70	6.0280	3.2	(1,1,0)
20.65	4.3004	93.6	(1,0,-1)
21.02	4.2255	10.4	(2,1,1)
24.45	3.6409	100.0	(2,1,0)
25.44	3.5008	18.4	(2,0,0)
29.64	3.0140	10.0	(2,2,0)
32.09	2.7891	17.2	(2,0,-1)
32.99	2.7149	7.1	(2,1,-1)
33.47	2.6771	69.7	(3,2,1)
36.18	2.4828	41.1	(2,-1,-1)
36.40	2.4682	2.5	(3,1,0)
37.06	2.4257	2.2	(3,3,2)
38.79	2.3217	1.6	(3,2,0)
42.02	2.1502	1.9	(2,0,-2)
42.80	2.1128	11.0	(4,2,2)
44.15	2.0513	2.6	(3,1,-1)
44.62	2.0307	1.4	(4,2,1)
44.99	2.0147	3.0	(4,2,3)
44.99	2.0147	1.5	(4,3,2)
45.12	2.0093	6.1	(3,3,0)
47.98	1.8963	34.9	(4,3,1)
49.39	1.8453	4.7	(4,1,0)
49.77	1.8322	1.6	(2,2,-2)
50.11	1.8204	26.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.18163

eV/atom

Energy/atom

-7.74080

eV/atom

Energy above Hull

0.1006

eV/atom

Uncorrected Energy

-7.0073

eV/atom

Volume/atom

12.17

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

20.6728

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047170

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

1.6874

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.956%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7177

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.760

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzgrv aaaczhka aaadruaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771988

Reference Citation

The crystal structure and related material properties of MnCo(PO4)2 were obtained from the Materials Project database (MP-ID: mp-771988, 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_MnCo(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.45358973
_cell_length_b   8.45358973
_cell_length_c   8.45358984
_cell_angle_alpha   61.15500619
_cell_angle_beta   61.15500619
_cell_angle_gamma   61.15500733
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo(PO4)2
_chemical_formula_sum   'Mn3 Co3 P6 O24'
_cell_volume   438.27953450
_cell_formula_units_Z   3
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  0.35808900  0.35808900  0.35808900  1.0
  Mn  Mn1  1  0.14177700  0.14177700  0.14177700  1.0
  Mn  Mn2  1  0.64262300  0.64262300  0.64262300  1.0
  Co  Co3  1  0.99743900  0.99743900  0.99743900  1.0
  Co  Co4  1  0.85676000  0.85676000  0.85676000  1.0
  Co  Co5  1  0.50071500  0.50071500  0.50071500  1.0
  P  P6  1  0.45509400  0.75025100  0.04279100  1.0
  P  P7  1  0.75025100  0.04279100  0.45509400  1.0
  P  P8  1  0.04279100  0.45509400  0.75025100  1.0
  P  P9  1  0.95986600  0.54176000  0.25116900  1.0
  P  P10  1  0.25116900  0.95986600  0.54176000  1.0
  P  P11  1  0.54176000  0.25116900  0.95986600  1.0
  O  O12  1  0.68881500  0.88351900  0.48899900  1.0
  O  O13  1  0.88351900  0.48899900  0.68881500  1.0
  O  O14  1  0.48899900  0.68881500  0.88351900  1.0
  O  O15  1  0.25273300  0.90835300  0.06142700  1.0
  O  O16  1  0.61181200  0.81344400  0.01229300  1.0
  O  O17  1  0.43945100  0.58599800  0.24376200  1.0
  O  O18  1  0.90835300  0.06142700  0.25273300  1.0
  O  O19  1  0.58599800  0.24376200  0.43945100  1.0
  O  O20  1  0.99262900  0.38492600  0.18629300  1.0
  O  O21  1  0.24376200  0.43945100  0.58599800  1.0
  O  O22  1  0.94295100  0.74223900  0.09332700  1.0
  O  O23  1  0.18629300  0.99262900  0.38492600  1.0
  O  O24  1  0.81344400  0.01229300  0.61181200  1.0
  O  O25  1  0.06142700  0.25273300  0.90835300  1.0
  O  O26  1  0.76077700  0.55437400  0.41383400  1.0
  O  O27  1  0.01229300  0.61181200  0.81344400  1.0
  O  O28  1  0.41383400  0.76077700  0.55437400  1.0
  O  O29  1  0.09332700  0.94295100  0.74223900  1.0
  O  O30  1  0.55437400  0.41383400  0.76077700  1.0
  O  O31  1  0.38492600  0.18629300  0.99262900  1.0
  O  O32  1  0.74223900  0.09332700  0.94295100  1.0
  O  O33  1  0.50243300  0.31777200  0.11948100  1.0
  O  O34  1  0.11948100  0.50243300  0.31777200  1.0
  O  O35  1  0.31777200  0.11948100  0.50243300  1.0

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