Basic Information
Formula
Tb6InGa2
MP-ID
mp-3295960
Elements
3
Sites
18
Density
8.0497
g/cm³
Volume
498.31
ų
Cell a
8.6665
Å
Cell b
8.6665
Å
Cell c
8.6665
Å
α Angle
112.28
°
β Angle
111.71
°
γ Angle
104.54
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
Stability
Yes
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 |
|---|---|---|---|
| 24.94 | 3.5706 | 13.7 | (0,2,0) |
| 26.00 | 3.4270 | 4.7 | (2,-2,0) |
| 26.83 | 3.3231 | 9.9 | (2,1,-1) |
| 26.83 | 3.3231 | 9.9 | (1,2,-2) |
| 26.85 | 3.3202 | 1.8 | (1,2,-1) |
| 28.79 | 3.1011 | 17.5 | (2,-1,1) |
| 29.05 | 3.0742 | 4.8 | (2,-2,1) |
| 29.22 | 3.0563 | 25.3 | (2,-2,-1) |
| 31.07 | 2.8784 | 33.3 | (3,-1,-1) |
| 31.07 | 2.8784 | 100.0 | (1,1,-3) |
| 32.71 | 2.7375 | 53.6 | (3,0,-2) |
| 33.70 | 2.6597 | 61.3 | (3,-1,0) |
| 33.80 | 2.6518 | 23.4 | (2,2,-2) |
| 33.85 | 2.6481 | 1.4 | (1,-3,0) |
| 33.85 | 2.6481 | 1.4 | (0,2,1) |
| 34.37 | 2.6094 | 36.9 | (3,-2,0) |
| 34.37 | 2.6094 | 12.3 | (0,1,-3) |
| 34.46 | 2.6026 | 18.5 | (3,-2,-1) |
| 36.33 | 2.4732 | 6.9 | (3,1,-2) |
| 36.33 | 2.4732 | 2.3 | (2,2,-3) |
| 36.96 | 2.4321 | 10.6 | (2,-2,2) |
| 37.24 | 2.4145 | 34.5 | (2,-2,-2) |
| 37.79 | 2.3804 | 15.6 | (0,3,0) |
| 38.67 | 2.3283 | 17.5 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.53081
eV/atom
Energy/atom
-26.40000
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-26.4000
eV/atom
Volume/atom
27.68
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
0.0054
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.667
Element Family
Lanthanide
Solute Fraction
0.333
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.8487
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.0560
J/mol·K
Ω Parameter
9.5189
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
9.891%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3301
smaller = more stable mixing
VEC
7.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-0.890
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7725
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295960
Reference Citation
The crystal structure and related material properties of Tb6InGa2 were obtained from the Materials Project database (MP-ID: mp-3295960, 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_Tb6InGa2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.66649945
_cell_length_b 8.66649903
_cell_length_c 8.66649791
_cell_angle_alpha 112.27502790
_cell_angle_beta 111.71301079
_cell_angle_gamma 104.53606733
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb6InGa2
_chemical_formula_sum 'Tb12 In2 Ga4'
_cell_volume 498.31295229
_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 0.43951410 0.23794527 0.20156883 1.0
Tb Tb1 1 0.56048590 0.76205473 0.79843117 1.0
Tb Tb2 1 0.03637643 0.23794527 0.79843117 1.0
Tb Tb3 1 0.96362357 0.76205473 0.20156883 1.0
Tb Tb4 1 0.18224090 0.27847162 0.46071252 1.0
Tb Tb5 1 0.81775910 0.72152838 0.53928748 1.0
Tb Tb6 1 0.18224090 0.72152838 0.90377128 1.0
Tb Tb7 1 0.81775910 0.27847162 0.09622872 1.0
Tb Tb8 1 0.32046442 0.61849511 0.29803069 1.0
Tb Tb9 1 0.67953558 0.38150489 0.70196931 1.0
Tb Tb10 1 0.32046442 0.02243373 0.70196931 1.0
Tb Tb11 1 0.67953558 0.97756627 0.29803069 1.0
In In12 1 0.50000000 0.50000000 0.00000000 1.0
In In13 1 0.00000000 0.00000000 0.00000000 1.0
Ga Ga14 1 0.35303041 1.00000000 0.35303041 1.0
Ga Ga15 1 0.64696959 0.00000000 0.64696959 1.0
Ga Ga16 1 0.11968254 0.61968254 0.50000000 1.0
Ga Ga17 1 0.88031746 0.38031746 0.50000000 1.0
