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ThGaGe

Alexandria ALEX

Alex-ID: agm005642891 · Space group: Immm (#71)

Basic Information

Formula
ThGaGe
Alex-ID
agm005642891
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
136.22
ų
Cell a
4.1613
Å
Cell b
6.0906
Å
Cell c
6.0906
Å
α angle
85.47
°
β angle
70.02
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGaGe
Th
2.00 · 33.3%
Ga
2.00 · 33.3%
Ge
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0810
eV/atom
Formation energy
-0.5544
eV/atom
Corrected total energy
-33.4645
eV
Raw total energy
-33.4645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
3.9566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_46_spg71

Decomposition

ThGa2 ThGe2

Computed at

2023-06-17 09:09:30.960070

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642891).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005642891
data_agm005642891
_cell_length_a     4.16126
_cell_length_b     6.09059
_cell_length_c     6.09059
_cell_angle_alpha  85.47495
_cell_angle_beta   70.02476
_cell_angle_gamma  70.02476
_cell_volume       136.22385
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Th1 Th 0.50000 0.75652 0.24348 1.00000
  Th2 Th 0.50000 0.24348 0.75652 1.00000
  Ga1 Ga 0.15715 0.34285 0.34285 1.00000
  Ga2 Ga 0.84285 0.65715 0.65715 1.00000
  Ge1 Ge 0.82822 0.17178 0.17178 1.00000
  Ge2 Ge 0.17178 0.82822 0.82822 1.00000
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