MnCu2SnTe4

高熵材料 HEA

MP-ID: mp-1025532 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

MnCu2SnTe4

MP-ID

mp-1025532

Elements

Sites

Density

5.6649

g/cm³

Volume

237.77

Å³

Cell a

7.5853

Cell b

7.5853

Cell c

7.5853

α Angle

131.78

β Angle

131.78

γ Angle

70.58

Space Group

I-42m

Point Group

-42m

Crystal System

Tetragonal

Bravais Lattice

Stability

Yes

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
15.99	5.5418	1.4	(1,0,-1)
24.89	3.5768	100.0	(2,0,-1)
25.94	3.4354	2.1	(2,1,-2)
28.81	3.0985	3.1	(1,-1,1)
28.84	3.0958	1.2	(2,2,-2)
32.31	2.7709	2.1	(2,0,-2)
33.12	2.7045	2.6	(2,-1,-1)
35.50	2.5284	3.0	(2,2,-3)
41.20	2.1910	24.9	(2,-2,0)
41.22	2.1900	47.2	(3,1,-3)
43.87	2.0639	1.2	(3,3,-3)
44.47	2.0375	1.0	(2,-1,-2)
48.74	1.8683	31.2	(3,-1,-2)
48.77	1.8671	13.7	(3,3,-4)
53.34	1.7177	1.2	(4,2,-4)
55.50	1.6558	1.7	(4,0,-3)
58.14	1.5867	1.3	(4,-1,-2)
59.68	1.5492	8.0	(2,-2,2)
59.74	1.5479	3.2	(4,4,-4)
61.75	1.5023	1.7	(5,1,-3)
63.77	1.4595	1.9	(4,4,-5)
65.68	1.4216	6.1	(4,-2,-1)
65.71	1.4211	10.7	(5,1,-4)
75.11	1.2648	14.9	(5,-1,-3)

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Energy Properties

Formation Energy/atom

-0.35079

eV/atom

Energy/atom

-4.59369

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.3827

eV/atom

Volume/atom

29.72

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.8598

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.020440

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Te · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

78.2107

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.743%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1780

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.123

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoiln aaadtxra aaadxcxm aaaeqavn aaafbhvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025532

Reference Citation

The crystal structure and related material properties of MnCu2SnTe4 were obtained from the Materials Project database (MP-ID: mp-1025532, 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_MnCu2SnTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.58528245
_cell_length_b   7.58528245
_cell_length_c   7.58528245
_cell_angle_alpha   131.78070029
_cell_angle_beta   131.78070029
_cell_angle_gamma   70.57560823
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2SnTe4
_chemical_formula_sum   'Mn1 Cu2 Sn1 Te4'
_cell_volume   237.76865369
_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
  Cu  Cu1  1  0.25000000  0.75000000  0.50000000  1.0
  Cu  Cu2  1  0.75000000  0.25000000  0.50000000  1.0
  Sn  Sn3  1  0.50000000  0.50000000  0.00000000  1.0
  Te  Te4  1  0.89765100  0.37800800  0.00000000  1.0
  Te  Te5  1  0.37800800  0.89765100  0.00000000  1.0
  Te  Te6  1  0.62199200  0.62199200  0.51964300  1.0
  Te  Te7  1  0.10234900  0.10234900  0.48035700  1.0

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