Navigation

HEAS Data Platform · Materials Science Database

Th6Ge2Bi3P

Alexandria ALEX

Alex-ID: agm040210490 · Space group: C2/m (#12)

Basic Information

Formula
Th6Ge2Bi3P
Alex-ID
agm040210490
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.90
ų
Cell a
9.9767
Å
Cell b
9.9767
Å
Cell c
8.9634
Å
α angle
74.82
°
β angle
105.18
°
γ angle
154.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th6Ge2Bi3P
Th
6.00 · 50.0%
Ge
2.00 · 16.7%
Bi
3.00 · 25.0%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.8413
eV/atom
Corrected total energy
-80.9177
eV
Raw total energy
-80.9177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
6.1316
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Th2GeBi Th2BiP

Computed at

2024-12-06 03:19:47

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: agm040210490).

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 agm040210490
data_agm040210490
_cell_length_a     9.97668
_cell_length_b     9.97668
_cell_length_c     8.96343
_cell_angle_alpha  74.82078
_cell_angle_beta   105.17922
_cell_angle_gamma  154.72874
_cell_volume       366.90154
_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 0.34446 0.65554 0.90424 1.00000
  Th2 Th 0.67271 0.32729 0.56695 1.00000
  Th3 Th 0.65554 0.34446 0.09576 1.00000
  Th4 Th 0.00516 0.99484 0.22327 1.00000
  Th5 Th 0.99484 0.00516 0.77673 1.00000
  Th6 Th 0.32729 0.67271 0.43305 1.00000
  Ge1 Ge 0.83361 0.16639 0.66748 1.00000
  Ge2 Ge 0.16639 0.83361 0.33252 1.00000
  Bi1 Bi 0.50000 0.50000 0.50000 1.00000
  Bi2 Bi 0.83130 0.16870 0.16587 1.00000
  Bi3 Bi 0.16870 0.83130 0.83413 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
Get direct link