Basic Information
Formula
ErCuGe
MP-ID
mp-9390
Elements
3
Sites
6
Density
9.2551
g/cm³
Volume
108.89
ų
Cell a
4.2112
Å
Cell b
4.2112
Å
Cell c
7.0899
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 24.41 | 3.6470 | 30.7 | (1,0,-1,0) |
| 25.12 | 3.5449 | 1.3 | (0,0,0,2) |
| 27.50 | 3.2431 | 3.9 | (1,0,-1,1) |
| 35.31 | 2.5420 | 50.0 | (1,-1,0,2) |
| 35.31 | 2.5420 | 100.0 | (1,0,-1,2) |
| 42.95 | 2.1056 | 77.9 | (2,-1,-1,0) |
| 45.75 | 1.9833 | 7.4 | (1,0,-1,3) |
| 50.02 | 1.8235 | 4.7 | (2,0,-2,0) |
| 50.41 | 1.8103 | 1.4 | (2,-1,-1,2) |
| 51.56 | 1.7725 | 10.7 | (0,0,0,4) |
| 56.77 | 1.6215 | 12.6 | (2,-2,0,2) |
| 56.77 | 1.6215 | 25.3 | (2,0,-2,2) |
| 57.84 | 1.5942 | 9.7 | (1,0,-1,4) |
| 64.55 | 1.4437 | 2.5 | (2,0,-2,3) |
| 68.01 | 1.3784 | 2.6 | (3,-1,-2,0) |
| 68.01 | 1.3784 | 1.3 | (2,1,-3,0) |
| 69.30 | 1.3560 | 26.2 | (2,-1,-1,4) |
| 71.37 | 1.3216 | 4.0 | (1,0,-1,5) |
| 73.75 | 1.2847 | 23.0 | (3,-1,-2,2) |
| 73.75 | 1.2847 | 11.5 | (2,1,-3,2) |
| 74.68 | 1.2710 | 4.6 | (2,0,-2,4) |
| 78.71 | 1.2157 | 12.7 | (3,0,-3,0) |
| 80.70 | 1.1907 | 1.7 | (3,-1,-2,3) |
| 86.60 | 1.1241 | 7.8 | (1,0,-1,6) |
Energy Properties
Formation Energy/atom
-0.68384
eV/atom
Energy/atom
-5.11382
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.3088
eV/atom
Volume/atom
18.15
ų
c/a Ratio
1.6836
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Er · 0.333
Element Family
Lanthanide
Solute Fraction
0.667
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0986
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.1339
J/mol·K
Ω Parameter
2.4955
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.049%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3400
smaller = more stable mixing
VEC
9.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.333
kJ/mol; negative = exothermic mixing
Entropy Norm
1.0000
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9390
Reference Citation
The crystal structure and related material properties of ErCuGe were obtained from the Materials Project database (MP-ID: mp-9390, 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_ErCuGe
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.21118428
_cell_length_b 4.21118428
_cell_length_c 7.08986756
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000541
_symmetry_Int_Tables_number 1
_chemical_formula_structural ErCuGe
_chemical_formula_sum 'Er2 Cu2 Ge2'
_cell_volume 108.88729882
_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
Er Er0 1 -0.00000000 0.00000000 0.73765089 1.0
Er Er1 1 -0.00000000 0.00000000 0.23765089 1.0
Cu Cu2 1 0.66666700 0.33333300 0.52810182 1.0
Cu Cu3 1 0.33333300 0.66666700 0.02810182 1.0
Ge Ge4 1 0.33333300 0.66666700 0.46064629 1.0
Ge Ge5 1 0.66666700 0.33333300 0.96064629 1.0
