MnInCu4

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1102046 · Space group: P6_3mc (#186)

Materials Project API

Basic Information

Formula

MnInCu4

MP-ID

mp-1102046

Elements

Sites

Density

8.3242

g/cm³

Volume

169.14

Å³

Cell a

4.9689

Cell b

4.9753

Cell c

7.8968

α Angle

90.00

β Angle

90.00

γ Angle

119.96

Space Group

P6_3mc

Point Group

6mm

Crystal System

Hexagonal

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 24)

2θ	d (Å)	I	hkl
22.52	3.9484	4.1	(0,0,0,2)
23.51	3.7836	8.2	(0,1,-1,1)
23.54	3.7798	16.8	(1,0,-1,1)
30.71	2.9116	1.7	(0,1,-1,2)
30.73	2.9099	1.7	(1,0,-1,2)
30.73	2.9099	1.7	(1,-1,0,2)
36.11	2.4876	35.9	(1,1,-2,0)
36.15	2.4844	17.9	(2,-1,-1,0)
40.14	2.2465	36.5	(0,1,-1,3)
40.15	2.2457	72.6	(1,0,-1,3)
41.92	2.1553	5.8	(0,2,-2,0)
41.97	2.1525	5.6	(2,0,-2,0)
41.97	2.1525	5.6	(2,-2,0,0)
42.97	2.1047	100.0	(1,1,-2,2)
43.01	2.1028	49.8	(2,-1,-1,2)
43.53	2.0792	40.9	(0,2,-2,1)
43.58	2.0767	40.9	(2,0,-2,1)
43.58	2.0767	40.9	(2,-2,0,1)
45.97	1.9742	23.2	(0,0,0,4)
48.10	1.8918	6.7	(0,2,-2,2)
48.15	1.8899	13.4	(2,0,-2,2)
50.87	1.7949	4.8	(0,1,-1,4)
50.88	1.7945	9.5	(1,0,-1,4)
55.12	1.6663	1.3	(2,0,-2,3)

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Energy Properties

Formation Energy/atom

0.03417

eV/atom

Energy/atom

-13.40735

eV/atom

Energy above Hull

0.0519

eV/atom

Uncorrected Energy

-4.6701

eV/atom

Volume/atom

14.09

Å³

c/a Ratio

1.5893

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.3421

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.049320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.667

Element Family

3d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

5.4219

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.879%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1292

smaller = more stable mixing

VEC

9.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.636

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaeiybm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1102046

Reference Citation

The crystal structure and related material properties of MnInCu4 were obtained from the Materials Project database (MP-ID: mp-1102046, 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_MnInCu4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.96886300
_cell_length_b   4.97526354
_cell_length_c   7.89676000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.95744628
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnInCu4
_chemical_formula_sum   'Mn2 In2 Cu8'
_cell_volume   169.13704919
_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  0.66595900  0.33191800  0.56415800  1.0
  Mn  Mn1  1  0.33404100  0.66808200  0.06415800  1.0
  In  In2  1  0.66681600  0.33363200  0.93745500  1.0
  In  In3  1  0.33318400  0.66636800  0.43745500  1.0
  Cu  Cu4  1  0.16973600  0.33947300  0.75033700  1.0
  Cu  Cu5  1  0.66034100  0.83002900  0.75062100  1.0
  Cu  Cu6  1  0.16968800  0.83002900  0.75062100  1.0
  Cu  Cu7  1  0.83026400  0.66052700  0.25033700  1.0
  Cu  Cu8  1  0.33965900  0.16997100  0.25062100  1.0
  Cu  Cu9  1  0.83031200  0.16997200  0.25062100  1.0
  Cu  Cu10  1  0.99988600  0.99977100  0.50070700  1.0
  Cu  Cu11  1  0.00011400  0.00022900  0.00070700  1.0

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