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Th5Ge4Bi

Alexandria ALEX

Alex-ID: agm006126554 · Space group: C2/m (#12)

Basic Information

Formula
Th5Ge4Bi
Alex-ID
agm006126554
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.94
ų
Cell a
4.3549
Å
Cell b
7.5633
Å
Cell c
9.7663
Å
α angle
75.20
°
β angle
77.12
°
γ angle
73.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Ge4Bi
Th
5.00 · 50.0%
Ge
4.00 · 40.0%
Bi
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.7482
eV/atom
Corrected total energy
-66.9447
eV
Raw total energy
-66.9447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

Th3Ge2Bi ThGe

Computed at

2023-10-11 02:16:08

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: agm006126554).

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 agm006126554
data_agm006126554
_cell_length_a     4.35494
_cell_length_b     7.56329
_cell_length_c     9.76635
_cell_angle_alpha  75.20466
_cell_angle_beta   77.11725
_cell_angle_gamma  73.26772
_cell_volume       293.94215
_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 0.20520 0.90365 0.68596 1.00000
  Th2 Th 0.79480 0.09635 0.31404 1.00000
  Th3 Th 0.39068 0.32778 0.89085 1.00000
  Th4 Th 0.00000 0.50000 0.50000 1.00000
  Th5 Th 0.60932 0.67222 0.10915 1.00000
  Ge1 Ge 0.59622 0.20398 0.60359 1.00000
  Ge2 Ge 0.20388 0.38856 0.20367 1.00000
  Ge3 Ge 0.79612 0.61144 0.79633 1.00000
  Ge4 Ge 0.40378 0.79602 0.39641 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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