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Th3Ga3Ge2

Alexandria ALEX

Alex-ID: agm009568632 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Th3Ga3Ge2
Alex-ID
agm009568632
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
376.36
ų
Cell a
6.0117
Å
Cell b
6.0117
Å
Cell c
15.8751
Å
α angle
90.00
°
β angle
90.00
°
γ angle
139.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Ga3Ge2
Th
6.00 · 37.5%
Ga
6.00 · 37.5%
Ge
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1007
eV/atom
Formation energy
-0.5694
eV/atom
Corrected total energy
-90.2900
eV
Raw total energy
-90.2900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.0772
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_181_spg63

Decomposition

ThGa2 Th2Ge3 ThGe

Computed at

2024-03-25 18:30:14.417348

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: agm009568632).

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 agm009568632
data_agm009568632
_cell_length_a     6.01172
_cell_length_b     6.01172
_cell_length_c     15.87507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  139.00566
_cell_volume       376.36329
_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 0.13890 0.86110 0.90576 1.00000
  Th2 Th 0.86110 0.13890 0.40576 1.00000
  Th3 Th 0.13890 0.86110 0.59424 1.00000
  Th4 Th 0.86110 0.13890 0.09424 1.00000
  Th5 Th 0.42647 0.57353 0.75000 1.00000
  Th6 Th 0.57353 0.42647 0.25000 1.00000
  Ga1 Ga 0.41996 0.58004 0.94899 1.00000
  Ga2 Ga 0.58004 0.41996 0.44899 1.00000
  Ga3 Ga 0.41996 0.58004 0.55101 1.00000
  Ga4 Ga 0.58004 0.41996 0.05101 1.00000
  Ga5 Ga 0.69390 0.30610 0.75000 1.00000
  Ga6 Ga 0.30610 0.69390 0.25000 1.00000
  Ge1 Ge 0.15253 0.84747 0.37778 1.00000
  Ge2 Ge 0.84747 0.15253 0.87778 1.00000
  Ge3 Ge 0.15253 0.84747 0.12222 1.00000
  Ge4 Ge 0.84747 0.15253 0.62222 1.00000
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