Basic Information
Formula
LaGe2Ir3
MP-ID
mp-1018746
Elements
3
Sites
6
Density
13.2027
g/cm³
Volume
108.27
ų
Cell a
5.6942
Å
Cell b
5.6942
Å
Cell c
3.8558
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
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 |
|---|---|---|---|
| 17.99 | 4.9313 | 25.2 | (1,0,-1,0) |
| 23.07 | 3.8558 | 22.0 | (0,0,0,1) |
| 29.41 | 3.0375 | 59.8 | (1,0,-1,1) |
| 31.42 | 2.8471 | 4.0 | (2,-1,-1,0) |
| 36.44 | 2.4657 | 71.5 | (2,0,-2,0) |
| 36.44 | 2.4657 | 35.7 | (2,-2,0,0) |
| 39.34 | 2.2904 | 100.0 | (2,-1,-1,1) |
| 43.57 | 2.0773 | 85.0 | (2,0,-2,1) |
| 47.14 | 1.9279 | 32.1 | (0,0,0,2) |
| 48.86 | 1.8639 | 3.9 | (3,-1,-2,0) |
| 50.85 | 1.7956 | 3.5 | (1,0,-1,2) |
| 54.70 | 1.6781 | 21.5 | (3,-1,-2,1) |
| 57.75 | 1.5963 | 1.3 | (2,-1,-1,2) |
| 61.01 | 1.5188 | 49.0 | (2,0,-2,2) |
| 61.31 | 1.5121 | 27.1 | (3,0,-3,1) |
| 65.58 | 1.4235 | 12.0 | (2,2,-4,0) |
| 65.58 | 1.4235 | 24.0 | (4,-2,-2,0) |
| 68.62 | 1.3677 | 1.4 | (4,-1,-3,0) |
| 70.24 | 1.3400 | 2.7 | (3,-1,-2,2) |
| 70.52 | 1.3354 | 2.2 | (2,2,-4,1) |
| 70.52 | 1.3354 | 4.4 | (4,-2,-2,1) |
| 73.46 | 1.2890 | 9.0 | (4,-1,-3,1) |
| 76.61 | 1.2437 | 4.0 | (1,0,-1,3) |
| 77.41 | 1.2328 | 12.4 | (4,0,-4,0) |
Energy Properties
Formation Energy/atom
-0.67564
eV/atom
Energy/atom
-7.45854
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.4585
eV/atom
Volume/atom
18.04
ų
c/a Ratio
0.6772
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
μB
Mag. Ordering
NM
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
Ir · 0.500
Element Family
5d-TM
Solute Fraction
0.500
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
0.7745
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
16.976%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3910
smaller = more stable mixing
VEC
6.333
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-21.412
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1018746
Reference Citation
The crystal structure and related material properties of LaGe2Ir3 were obtained from the Materials Project database (MP-ID: mp-1018746, 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_LaGe2Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.69417371
_cell_length_b 5.69417371
_cell_length_c 3.85579700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999660
_symmetry_Int_Tables_number 1
_chemical_formula_structural LaGe2Ir3
_chemical_formula_sum 'La1 Ge2 Ir3'
_cell_volume 108.26952490
_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
La La0 1 0.00000000 0.00000000 0.00000000 1.0
Ge Ge1 1 0.66666700 0.33333300 0.00000000 1.0
Ge Ge2 1 0.33333300 0.66666700 0.00000000 1.0
Ir Ir3 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir4 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir5 1 0.00000000 0.50000000 0.50000000 1.0
