Basic Information
Formula
Li4ZrGe2
MP-ID
mp-31082
Elements
3
Sites
7
Density
3.5708
g/cm³
Volume
122.89
ų
Cell a
7.6083
Å
Cell b
7.6083
Å
Cell c
7.6083
Å
α Angle
34.02
°
β Angle
34.02
°
γ Angle
34.02
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 12.36 | 7.1611 | 1.0 | (1,1,1) |
| 23.44 | 3.7945 | 100.0 | (1,0,0) |
| 23.44 | 3.7945 | 50.0 | (0,0,1) |
| 24.53 | 3.6285 | 20.2 | (1,0,1) |
| 24.53 | 3.6285 | 10.1 | (1,1,0) |
| 24.87 | 3.5805 | 5.6 | (2,2,2) |
| 28.50 | 3.1319 | 6.2 | (2,1,1) |
| 37.46 | 2.4011 | 50.6 | (3,2,2) |
| 37.68 | 2.3870 | 17.3 | (3,3,3) |
| 40.53 | 2.2258 | 66.8 | (1,0,-1) |
| 40.96 | 2.2035 | 55.9 | (3,3,2) |
| 47.35 | 1.9199 | 22.1 | (1,1,-1) |
| 47.95 | 1.8973 | 4.7 | (2,0,0) |
| 48.14 | 1.8903 | 5.4 | (3,2,1) |
| 48.51 | 1.8766 | 4.4 | (4,3,3) |
| 50.29 | 1.8143 | 1.3 | (2,2,0) |
| 56.37 | 1.6323 | 10.0 | (3,1,3) |
| 56.37 | 1.6323 | 5.0 | (3,3,1) |
| 56.53 | 1.6279 | 31.0 | (4,3,2) |
| 58.98 | 1.5659 | 18.6 | (4,2,2) |
| 64.05 | 1.4538 | 11.6 | (2,0,-1) |
| 64.05 | 1.4538 | 5.8 | (1,0,-2) |
| 64.54 | 1.4439 | 1.3 | (2,-1,1) |
| 64.54 | 1.4439 | 2.5 | (2,1,-1) |
Energy Properties
Formation Energy/atom
-0.05941
eV/atom
Energy/atom
-3.69219
eV/atom
Energy above Hull
0.4043
eV/atom
Uncorrected Energy
-3.6922
eV/atom
Volume/atom
17.56
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
0.0020
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000020
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Li · 0.571
Element Family
Alkali-AlkEarth
Solute Fraction
0.429
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.1560
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.077%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4495
smaller = more stable mixing
VEC
2.286
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-46.331
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-31082
Reference Citation
The crystal structure and related material properties of Li4ZrGe2 were obtained from the Materials Project database (MP-ID: mp-31082, 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_Li4ZrGe2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60830473
_cell_length_b 7.60830473
_cell_length_c 7.60830476
_cell_angle_alpha 34.02080177
_cell_angle_beta 34.02080177
_cell_angle_gamma 34.02080539
_symmetry_Int_Tables_number 1
_chemical_formula_structural Li4ZrGe2
_chemical_formula_sum 'Li4 Zr1 Ge2'
_cell_volume 122.89392346
_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
Li Li0 1 0.92581800 0.92581800 0.92581800 1.0
Li Li1 1 0.74857900 0.74857900 0.74857900 1.0
Li Li2 1 0.07418200 0.07418200 0.07418200 1.0
Li Li3 1 0.25142100 0.25142100 0.25142100 1.0
Zr Zr4 1 0.50000000 0.50000000 0.50000000 1.0
Ge Ge5 1 0.62427600 0.62427600 0.62427600 1.0
Ge Ge6 1 0.37572400 0.37572400 0.37572400 1.0
