ZnCu2GeTe4
High-Entropy Materials HEAMP-ID: mp-1078420 · Space group: I-4 (#82)
Basic Information
Formula
ZnCu2GeTe4
MP-ID
mp-1078420
Elements
4
Sites
8
Density
5.6398
g/cm³
Volume
228.35
ų
Cell a
7.4714
Å
Cell b
7.4714
Å
Cell c
7.4714
Å
α Angle
131.61
°
β Angle
131.61
°
γ Angle
70.85
°
Space Group
I-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 17)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 25.24 | 3.5289 | 100.0 | (2,0,-1) |
| 29.16 | 3.0621 | 4.5 | (1,-1,1) |
| 29.34 | 3.0442 | 2.3 | (2,2,-2) |
| 41.72 | 2.1652 | 24.0 | (2,-2,0) |
| 41.84 | 2.1589 | 47.8 | (3,1,-3) |
| 49.38 | 1.8455 | 31.1 | (3,-1,-2) |
| 49.61 | 1.8377 | 15.5 | (3,3,-4) |
| 51.82 | 1.7644 | 1.8 | (4,0,-2) |
| 60.47 | 1.5310 | 7.7 | (2,-2,2) |
| 60.86 | 1.5221 | 3.8 | (4,4,-4) |
| 66.58 | 1.4045 | 6.1 | (4,-2,-1) |
| 66.77 | 1.4011 | 12.3 | (5,1,-4) |
| 76.24 | 1.2489 | 15.1 | (5,-1,-3) |
| 76.50 | 1.2452 | 7.6 | (4,4,-6) |
| 81.73 | 1.1783 | 6.7 | (4,-2,-3) |
| 81.90 | 1.1763 | 3.4 | (6,0,-3) |
| 82.24 | 1.1722 | 3.4 | (5,5,-6) |
Energy Properties
Formation Energy/atom
-0.39952
eV/atom
Energy/atom
-3.73132
eV/atom
Energy above Hull
0.0027
eV/atom
Uncorrected Energy
-3.5203
eV/atom
Volume/atom
28.54
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0003
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Te · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
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
2.9292
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
4.526%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.1501
smaller = more stable mixing
VEC
6.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.232
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
1
Phase Tendency
SS
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1078420
Reference Citation
The crystal structure and related material properties of ZnCu2GeTe4 were obtained from the Materials Project database (MP-ID: mp-1078420, 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_ZnCu2GeTe4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.47136653
_cell_length_b 7.47136653
_cell_length_c 7.47136653
_cell_angle_alpha 131.61042915
_cell_angle_beta 131.61042915
_cell_angle_gamma 70.84501200
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZnCu2GeTe4
_chemical_formula_sum 'Zn1 Cu2 Ge1 Te4'
_cell_volume 228.34592382
_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
Zn Zn0 1 0.75000000 0.25000000 0.50000000 1.0
Cu Cu1 1 0.00000000 0.00000000 0.00000000 1.0
Cu Cu2 1 0.25000000 0.75000000 0.50000000 1.0
Ge Ge3 1 0.50000000 0.50000000 0.00000000 1.0
Te Te4 1 0.12291100 0.11319800 0.48873200 1.0
Te Te5 1 0.62446600 0.63417900 0.51126800 1.0
Te Te6 1 0.36582100 0.87708900 0.99028700 1.0
Te Te7 1 0.88680200 0.37553400 0.00971300 1.0
