MnCu2SiTe4

高熵材料 HEA

MP-ID: mp-1025540 · Space group: I-42m (#121)

Materials Project API

Basic Information

Formula

MnCu2SiTe4

MP-ID

mp-1025540

Elements

Sites

Density

5.4288

g/cm³

Volume

220.39

Å³

Cell a

7.3522

Cell b

7.3522

Cell c

7.3522

α Angle

131.17

β Angle

131.17

γ Angle

71.55

Space Group

I-42m

Point Group

-42m

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 22)

2θ	d (Å)	I	hkl
14.85	5.9650	2.0	(1,1,-1)
25.54	3.4871	100.0	(2,0,-1)
29.39	3.0392	8.4	(1,-1,1)
29.96	2.9825	4.0	(2,2,-2)
33.82	2.6504	1.7	(2,-1,-1)
42.04	2.1490	22.3	(2,-2,0)
42.47	2.1287	43.5	(3,1,-3)
49.84	1.8295	30.4	(3,-1,-2)
50.58	1.8046	14.6	(3,3,-4)
52.48	1.7436	3.2	(4,0,-2)
60.97	1.5196	7.0	(2,-2,2)
62.26	1.4913	3.3	(4,4,-4)
67.20	1.3931	5.9	(4,-2,-1)
67.81	1.3820	11.4	(5,1,-4)
69.11	1.3592	1.4	(3,-3,1)
69.41	1.3540	1.3	(4,0,-4)
70.32	1.3388	1.3	(5,3,-5)
77.12	1.2368	13.5	(5,-1,-3)
77.99	1.2252	6.6	(4,4,-6)
82.52	1.1690	6.4	(4,-2,-3)
83.09	1.1624	3.2	(6,0,-3)
84.23	1.1495	3.1	(5,5,-6)

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Energy Properties

Formation Energy/atom

-0.22277

eV/atom

Energy/atom

-18.57521

eV/atom

Energy above Hull

0.0235

eV/atom

Uncorrected Energy

-4.5111

eV/atom

Volume/atom

27.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0007

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022690

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

0.125

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

2.7346

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1793

smaller = more stable mixing

VEC

6.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.063

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadoitn aaaduqvu aaadxqri aaaeqhdn aaafbfxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025540

Reference Citation

The crystal structure and related material properties of MnCu2SiTe4 were obtained from the Materials Project database (MP-ID: mp-1025540, 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_MnCu2SiTe4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.35219257
_cell_length_b   7.35219257
_cell_length_c   7.35219257
_cell_angle_alpha   131.16604774
_cell_angle_beta   131.16604774
_cell_angle_gamma   71.54939650
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu2SiTe4
_chemical_formula_sum   'Mn1 Cu2 Si1 Te4'
_cell_volume   220.38940366
_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
  Si  Si3  1  0.50000000  0.50000000  0.00000000  1.0
  Te  Te4  1  0.39133500  0.86899200  0.00000000  1.0
  Te  Te5  1  0.86899200  0.39133500  0.00000000  1.0
  Te  Te6  1  0.13100800  0.13100800  0.52234300  1.0
  Te  Te7  1  0.60866500  0.60866500  0.47765700  1.0

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