MnCo3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775179 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

MnCo3(PO4)4

MP-ID

mp-775179

Elements

Sites

Density

3.6175

g/cm³

Volume

280.76

Å³

Cell a

5.9412

Cell b

4.8376

Cell c

9.7683

α Angle

89.95

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

Crystal System

Monoclinic

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
18.16	4.8842	93.7	(0,0,2)
20.48	4.3365	59.8	(0,1,1)
20.49	4.3337	57.0	(0,1,-1)
23.58	3.7729	23.8	(1,0,2)
23.72	3.7513	1.8	(1,1,0)
25.43	3.5027	57.1	(1,1,1)
25.44	3.5013	60.0	(1,1,-1)
25.91	3.4385	10.0	(0,1,2)
25.93	3.4357	11.1	(0,1,-2)
30.03	2.9760	16.8	(1,1,2)
30.05	2.9742	14.5	(1,1,-2)
30.08	2.9706	100.0	(2,0,0)
33.15	2.7022	10.5	(0,1,3)
33.18	2.7002	9.4	(0,1,-3)
35.37	2.5380	4.5	(2,0,2)
36.53	2.4598	54.4	(1,1,3)
36.55	2.4582	57.7	(1,1,-3)
36.67	2.4507	20.8	(2,1,1)
36.68	2.4502	19.5	(2,1,-1)
37.17	2.4188	1.1	(0,2,0)
38.33	2.3484	12.0	(0,2,1)
38.34	2.3475	11.2	(0,2,-1)
39.91	2.2587	11.6	(1,0,4)
40.11	2.2479	6.1	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.13952

eV/atom

Energy/atom

-7.61417

eV/atom

Energy above Hull

0.0619

eV/atom

Uncorrected Energy

-6.8819

eV/atom

Volume/atom

11.70

Å³

c/a Ratio

1.6442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

16.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.056990

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

9.5259

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6936

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.314

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabujmb aaadaajd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775179

Reference Citation

The crystal structure and related material properties of MnCo3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775179, 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_MnCo3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94123200
_cell_length_b   4.83762700
_cell_length_c   9.76834120
_cell_angle_alpha   89.95362183
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCo3(PO4)4
_chemical_formula_sum   'Mn1 Co3 P4 O16'
_cell_volume   280.75633825
_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  0.00000000  0.93428500  0.28338000  1.0
  Co  Co1  1  0.50000000  0.03285300  0.72910300  1.0
  Co  Co2  1  0.50000000  0.42985400  0.21402900  1.0
  Co  Co3  1  0.00000000  0.53324600  0.77101700  1.0
  P  P4  1  0.00000000  0.09193200  0.59870600  1.0
  P  P5  1  0.00000000  0.41845500  0.09697600  1.0
  P  P6  1  0.50000000  0.59169100  0.90323300  1.0
  P  P7  1  0.50000000  0.91081000  0.40048300  1.0
  O  O8  1  0.00000000  0.15301700  0.44434400  1.0
  O  O9  1  0.20285800  0.23994900  0.66960300  1.0
  O  O10  1  0.79714200  0.23994900  0.66960300  1.0
  O  O11  1  0.50000000  0.22536100  0.38017600  1.0
  O  O12  1  0.50000000  0.27675400  0.87974200  1.0
  O  O13  1  0.20364200  0.27155800  0.17045500  1.0
  O  O14  1  0.79635800  0.27155800  0.17045500  1.0
  O  O15  1  0.00000000  0.35458000  0.94290100  1.0
  O  O16  1  0.50000000  0.65654600  0.05721900  1.0
  O  O17  1  0.70300400  0.74052000  0.83178500  1.0
  O  O18  1  0.29699600  0.74052000  0.83178500  1.0
  O  O19  1  0.00000000  0.73218300  0.11670500  1.0
  O  O20  1  0.00000000  0.77636900  0.62116000  1.0
  O  O21  1  0.70213000  0.76047600  0.33029800  1.0
  O  O22  1  0.29787000  0.76047600  0.33029800  1.0
  O  O23  1  0.50000000  0.85705700  0.55654700  1.0

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