MnCu(PO4)2

High-Entropy Materials HEA

MP-ID: mp-775025 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

MnCu(PO4)2

MP-ID

mp-775025

Elements

Sites

Density

3.2568

g/cm³

Volume

314.52

Å³

Cell a

5.1603

Cell b

10.1039

Cell c

6.0486

α Angle

89.99

β Angle

90.00

γ Angle

94.21

Space Group

P2_1/m

Point Group

2/m

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
17.60	5.0383	53.7	(0,2,0)
18.78	4.7258	100.0	(1,-1,0)
19.94	4.4528	38.9	(1,1,0)
22.69	3.9196	8.3	(1,0,1)
22.69	3.9196	8.3	(1,0,-1)
23.79	3.7400	33.9	(1,-2,0)
23.89	3.7241	1.9	(1,-1,-1)
23.90	3.7237	1.9	(1,-1,1)
24.83	3.5861	11.4	(1,1,1)
24.83	3.5857	11.5	(1,1,-1)
25.63	3.4751	19.1	(1,2,0)
28.05	3.1813	12.0	(1,-2,-1)
28.05	3.1807	12.0	(1,-2,1)
29.54	3.0243	68.7	(0,0,2)
29.65	3.0134	11.3	(1,2,1)
29.65	3.0129	11.3	(1,2,-1)
30.70	2.9123	21.6	(1,-3,0)
32.89	2.7229	9.2	(1,3,0)
34.17	2.6242	2.5	(1,-3,-1)
34.17	2.6237	2.5	(1,-3,1)
34.87	2.5732	2.0	(2,0,0)
35.23	2.5475	15.2	(1,-1,-2)
35.23	2.5472	15.2	(1,-1,2)
35.36	2.5382	20.7	(2,-1,0)

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Energy Properties

Formation Energy/atom

-2.15794

eV/atom

Energy/atom

-7.46426

eV/atom

Energy above Hull

0.0079

eV/atom

Uncorrected Energy

-6.8673

eV/atom

Volume/atom

13.10

Å³

c/a Ratio

1.1722

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9998

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.025440

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

0.9313

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7152

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.889

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzizo aaadrsuy aaadzffn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775025

Reference Citation

The crystal structure and related material properties of MnCu(PO4)2 were obtained from the Materials Project database (MP-ID: mp-775025, 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_MnCu(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.16024965
_cell_length_b   10.10387707
_cell_length_c   6.04858905
_cell_angle_alpha   89.98532385
_cell_angle_beta   90.00072196
_cell_angle_gamma   94.20642319
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu(PO4)2
_chemical_formula_sum   'Mn2 Cu2 P4 O16'
_cell_volume   314.51501021
_cell_formula_units_Z   2
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  0.58952600  0.80276300  0.25014000  1.0
  Mn  Mn1  1  0.41071900  0.19734600  0.74990100  1.0
  Cu  Cu2  1  0.84994300  0.31334900  0.24994900  1.0
  Cu  Cu3  1  0.15003400  0.68654600  0.75002700  1.0
  P  P4  1  0.41393000  0.10350600  0.24997900  1.0
  P  P5  1  0.58610100  0.89648600  0.75002400  1.0
  P  P6  1  0.94456300  0.38721000  0.74989100  1.0
  P  P7  1  0.05529500  0.61274300  0.25005400  1.0
  O  O8  1  0.62049200  0.04965700  0.74974900  1.0
  O  O9  1  0.37910300  0.95038700  0.25028100  1.0
  O  O10  1  0.71287300  0.13932100  0.24999500  1.0
  O  O11  1  0.28722000  0.86056100  0.75001600  1.0
  O  O12  1  0.23202000  0.35928600  0.74985200  1.0
  O  O13  1  0.76807700  0.64084100  0.25009800  1.0
  O  O14  1  0.08129100  0.46111900  0.25017500  1.0
  O  O15  1  0.91840100  0.53882100  0.74994000  1.0
  O  O16  1  0.28053100  0.16187000  0.04665500  1.0
  O  O17  1  0.28035400  0.16199000  0.45307700  1.0
  O  O18  1  0.71971800  0.83816400  0.54682900  1.0
  O  O19  1  0.71958700  0.83831200  0.95345900  1.0
  O  O20  1  0.77962200  0.32091500  0.94412300  1.0
  O  O21  1  0.77930700  0.32103800  0.55577800  1.0
  O  O22  1  0.22051200  0.67887200  0.05585300  1.0
  O  O23  1  0.22078200  0.67889700  0.44415500  1.0

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