MnCuAs

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018800 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

MnCuAs

MP-ID

mp-1018800

Elements

Sites

Density

7.3234

g/cm³

Volume

87.71

Å³

Cell a

3.6995

Cell b

3.6995

Cell c

6.4084

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

Point Group

4/mmm

Crystal System

Tetragonal

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
13.82	6.4084	11.9	(0,0,1)
27.84	3.2042	3.0	(0,0,2)
27.85	3.2039	10.0	(1,0,1)
34.28	2.6159	15.5	(1,1,0)
37.12	2.4220	3.6	(1,0,2)
37.12	2.4219	74.3	(1,1,1)
42.31	2.1361	27.0	(0,0,3)
44.72	2.0264	100.0	(1,1,2)
49.26	1.8499	13.3	(1,0,3)
49.26	1.8498	53.3	(2,0,0)
51.42	1.7772	1.8	(2,0,1)
57.53	1.6021	4.0	(0,0,4)
57.53	1.6020	1.6	(2,0,2)
57.53	1.6019	3.1	(2,1,1)
63.26	1.4701	1.1	(2,1,2)
66.91	1.3983	25.2	(2,0,3)
68.70	1.3662	1.1	(1,1,4)
72.23	1.3080	8.4	(2,1,3)
72.23	1.3080	15.8	(2,2,0)
79.07	1.2111	6.4	(1,0,5)
79.08	1.2110	6.2	(2,0,4)
82.44	1.1699	2.4	(3,1,0)
84.10	1.1510	11.4	(1,1,5)
84.11	1.1509	11.9	(3,1,1)

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Energy Properties

Formation Energy/atom

-0.00858

eV/atom

Energy/atom

-5.98570

eV/atom

Energy above Hull

0.1681

eV/atom

Uncorrected Energy

-5.9857

eV/atom

Volume/atom

14.62

Å³

c/a Ratio

1.7322

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.1764

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.081820

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

6.7939

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.789%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2577

smaller = more stable mixing

VEC

7.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.778

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.442

Family

Mn-rich Multi-Component

Matrix Element

Mn · 0.333

Related Tasks

Related computation task IDs (5)

aaacvzya aaadmjqo aaadrdqu aaaeuipf aaafxhpq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018800

Reference Citation

The crystal structure and related material properties of MnCuAs were obtained from the Materials Project database (MP-ID: mp-1018800, 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_MnCuAs
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.69949100
_cell_length_b   3.69949100
_cell_length_c   6.40842200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCuAs
_chemical_formula_sum   'Mn2 Cu2 As2'
_cell_volume   87.70716088
_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  0.00000000  0.50000000  0.16402000  1.0
  Mn  Mn1  1  0.50000000  0.00000000  0.83598000  1.0
  Cu  Cu2  1  0.00000000  0.00000000  0.50000000  1.0
  Cu  Cu3  1  0.50000000  0.50000000  0.50000000  1.0
  As  As4  1  0.00000000  0.50000000  0.77624600  1.0
  As  As5  1  0.50000000  0.00000000  0.22375400  1.0

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