ThAl2
Traditional Materials TRA Elasticity Data ELAMP-ID: mp-669 · Space group: P6/mmm (#191)
Basic Information
Formula
ThAl2
MP-ID
mp-669
Elements
2
Sites
3
Density
6.7569
g/cm³
Volume
70.29
ų
Cell a
4.3974
Å
Cell b
4.3974
Å
Cell c
4.1971
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 |
|---|---|---|---|
| 21.17 | 4.1971 | 19.6 | (0,0,0,1) |
| 23.36 | 3.8083 | 64.5 | (1,0,-1,0) |
| 31.73 | 2.8203 | 100.0 | (1,0,-1,1) |
| 41.05 | 2.1987 | 10.2 | (1,-2,1,0) |
| 41.05 | 2.1987 | 20.5 | (2,-1,-1,0) |
| 43.11 | 2.0985 | 8.9 | (0,0,0,2) |
| 46.63 | 1.9476 | 5.4 | (1,-2,1,1) |
| 46.63 | 1.9476 | 10.9 | (2,-1,-1,1) |
| 47.77 | 1.9041 | 6.8 | (2,-2,0,0) |
| 47.77 | 1.9041 | 3.4 | (2,0,-2,0) |
| 49.60 | 1.8380 | 18.3 | (1,0,-1,2) |
| 52.79 | 1.7340 | 16.3 | (2,-2,0,1) |
| 52.79 | 1.7340 | 8.2 | (2,0,-2,1) |
| 61.04 | 1.5181 | 13.0 | (1,1,-2,2) |
| 61.04 | 1.5181 | 6.5 | (2,-1,-1,2) |
| 64.77 | 1.4394 | 4.2 | (2,-3,1,0) |
| 64.77 | 1.4394 | 4.2 | (3,-1,-2,0) |
| 66.28 | 1.4102 | 5.2 | (2,-2,0,2) |
| 66.28 | 1.4102 | 2.6 | (2,0,-2,2) |
| 68.97 | 1.3615 | 7.4 | (2,-3,1,1) |
| 68.97 | 1.3615 | 11.1 | (3,-2,-1,1) |
| 68.97 | 1.3615 | 3.7 | (3,-1,-2,1) |
| 71.90 | 1.3132 | 9.9 | (1,0,-1,3) |
| 74.79 | 1.2694 | 1.8 | (0,3,-3,0) |
Energy Properties
Formation Energy/atom
-0.50928
eV/atom
Energy/atom
-29.48910
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.4891
eV/atom
Volume/atom
23.43
ų
c/a Ratio
0.9544
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
86.769
GPa
GVRH
60.691
GPa
Young's Modulus E
147.649
GPa
Poisson Ratio ν
0.216
Pugh Ratio K/G
1.430
Vickers Hardness Est.
11.539
GPa
Ductility
Ductile
Anisotropy
0.722
Lame λ
46.308
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.788
Family
Al-based Alloy
Matrix Element
Al · 0.667
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.7220
Homogeneous Poisson ν
0.2160
Debye Temperature
601.1
K
Sound Velocity
3,314.6
m/s
Homogeneity
0.2160
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-669
Reference Citation
The crystal structure and related material properties of ThAl2 were obtained from the Materials Project database (MP-ID: mp-669, 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_ThAl2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.39740507
_cell_length_b 4.39740588
_cell_length_c 4.19706222
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000147
_symmetry_Int_Tables_number 1
_chemical_formula_structural ThAl2
_chemical_formula_sum 'Th1 Al2'
_cell_volume 70.28603732
_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
Th Th0 1 0.00000000 0.00000000 -0.00000000 1.0
Al Al1 1 0.33333300 0.66666700 0.50000000 1.0
Al Al2 1 0.66666700 0.33333300 0.50000000 1.0
