Basic Information
Formula
TbGaI
MP-ID
mp-1025099
Elements
3
Sites
6
Density
6.6778
g/cm³
Volume
176.83
ų
Cell a
4.1842
Å
Cell b
4.1842
Å
Cell c
11.6625
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 7.58 | 11.6625 | 45.8 | (0,0,0,1) |
| 15.19 | 5.8313 | 8.2 | (0,0,0,2) |
| 24.57 | 3.6236 | 2.0 | (1,-1,0,0) |
| 24.57 | 3.6236 | 4.0 | (1,0,-1,0) |
| 25.74 | 3.4605 | 37.3 | (1,0,-1,1) |
| 29.01 | 3.0778 | 20.6 | (1,-1,0,2) |
| 29.01 | 3.0778 | 41.1 | (1,0,-1,2) |
| 30.66 | 2.9156 | 3.1 | (0,0,0,4) |
| 33.82 | 2.6507 | 100.0 | (1,0,-1,3) |
| 38.60 | 2.3325 | 3.2 | (0,0,0,5) |
| 39.68 | 2.2716 | 1.7 | (1,0,-1,4) |
| 43.25 | 2.0921 | 34.4 | (2,-1,-1,0) |
| 43.25 | 2.0921 | 17.2 | (1,1,-2,0) |
| 43.97 | 2.0592 | 2.9 | (2,-1,-1,1) |
| 43.97 | 2.0592 | 1.5 | (1,1,-2,1) |
| 46.09 | 1.9692 | 2.0 | (2,-1,-1,2) |
| 46.29 | 1.9613 | 22.0 | (1,0,-1,5) |
| 46.73 | 1.9438 | 9.7 | (0,0,0,6) |
| 51.01 | 1.7903 | 1.9 | (2,-2,0,1) |
| 51.01 | 1.7903 | 3.8 | (2,0,-2,1) |
| 52.92 | 1.7302 | 3.8 | (2,-2,0,2) |
| 52.92 | 1.7302 | 7.6 | (2,0,-2,2) |
| 53.50 | 1.7129 | 2.0 | (1,0,-1,6) |
| 53.94 | 1.6998 | 2.5 | (2,-1,-1,4) |
Energy Properties
Formation Energy/atom
-1.17501
eV/atom
Energy/atom
-4.23834
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.6378
eV/atom
Volume/atom
29.47
ų
c/a Ratio
2.7873
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
KVRH
11.861
GPa
GVRH
9.650
GPa
Young's Modulus E
22.774
GPa
Poisson Ratio ν
0.180
Pugh Ratio K/G
1.229
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
51.996
Lame λ
5.428
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 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
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.863%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.6377
smaller = more stable mixing
VEC
5.667
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
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-1025099
Reference Citation
The crystal structure and related material properties of TbGaI were obtained from the Materials Project database (MP-ID: mp-1025099, 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_TbGaI
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.18420984
_cell_length_b 4.18420984
_cell_length_c 11.66249004
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00002016
_symmetry_Int_Tables_number 1
_chemical_formula_structural TbGaI
_chemical_formula_sum 'Tb2 Ga2 I2'
_cell_volume 176.82706611
_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
Tb Tb0 1 0.00000000 0.00000000 0.82712515 1.0
Tb Tb1 1 0.00000000 0.00000000 0.17287485 1.0
Ga Ga2 1 0.66666700 0.33333300 0.97072715 1.0
Ga Ga3 1 0.33333300 0.66666700 0.02927285 1.0
I I4 1 0.66666700 0.33333300 0.34527953 1.0
I I5 1 0.33333300 0.66666700 0.65472047 1.0
