Mn2CuSb

高熵材料 HEA 传统材料 TRA

MP-ID: mp-999566 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

Mn2CuSb

MP-ID

mp-999566

Elements

Sites

Density

8.1173

g/cm³

Volume

60.38

Å³

Cell a

4.4037

Cell b

4.4037

Cell c

4.4037

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 11)

2θ	d (Å)	I	hkl
24.76	3.5956	11.9	(1,1,1)
28.67	3.1139	3.8	(1,1,0)
40.99	2.2018	100.0	(2,1,1)
48.48	1.8777	6.2	(2,2,1)
50.78	1.7978	1.1	(2,2,2)
59.36	1.5569	15.7	(2,2,0)
65.31	1.4287	2.6	(3,2,2)
67.23	1.3926	1.5	(3,2,1)
74.66	1.2712	30.7	(3,3,2)
80.07	1.1985	2.1	(3,3,1)
88.89	1.1009	9.8	(4,2,2)

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Energy Properties

Formation Energy/atom

0.13272

eV/atom

Energy/atom

-16.34723

eV/atom

Energy above Hull

0.2943

eV/atom

Uncorrected Energy

-6.3590

eV/atom

Volume/atom

15.10

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.7738

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.079060

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mn · 0.500

Element Family

3d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

9.4432

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2190

smaller = more stable mixing

VEC

7.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.213

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaaciqtr aaadwmnl aaadyddx aaaettrd aaafsjbz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-999566

Reference Citation

The crystal structure and related material properties of Mn2CuSb were obtained from the Materials Project database (MP-ID: mp-999566, 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_Mn2CuSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40366446
_cell_length_b   4.40366446
_cell_length_c   4.40366446
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn2CuSb
_chemical_formula_sum   'Mn2 Cu1 Sb1'
_cell_volume   60.38480415
_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  0.00000000  0.00000000  1.0
  Mn  Mn1  1  0.25000000  0.25000000  0.25000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.50000000  1.0
  Sb  Sb3  1  0.75000000  0.75000000  0.75000000  1.0

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