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Th8Ga4Pb

Alexandria ALEX

Alex-ID: agm097769702 · Space group: P1 (#1)

Basic Information

Formula
Th8Ga4Pb
Alex-ID
agm097769702
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
381.54
ų
Cell a
4.1607
Å
Cell b
9.8151
Å
Cell c
10.0556
Å
α angle
68.30
°
β angle
89.78
°
γ angle
89.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th8Ga4Pb
Th
8.00 · 61.5%
Ga
4.00 · 30.8%
Pb
1.00 · 7.7%

Energy & Stability

Energy above hull
0.2172
eV/atom
Formation energy
-0.1814
eV/atom
Corrected total energy
-77.5635
eV
Raw total energy
-77.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
14.7484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1160_spg6

Decomposition

Th2Ga Th5GaPb3 ThGa

Computed at

2025-06-15 11:21:32

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: agm097769702).

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 agm097769702
data_agm097769702
_cell_length_a     4.16073
_cell_length_b     9.81508
_cell_length_c     10.05555
_cell_angle_alpha  68.29740
_cell_angle_beta   89.78240
_cell_angle_gamma  89.80953
_cell_volume       381.53567
_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 0.19012 0.15422 0.23653 1.00000
  Th2 Th 0.20727 0.55432 0.17203 1.00000
  Th3 Th 0.19233 0.77264 0.61068 1.00000
  Th4 Th 0.19215 0.09629 0.70498 1.00000
  Th5 Th 0.69210 0.79228 0.31218 1.00000
  Th6 Th 0.69297 0.33741 0.43185 1.00000
  Th7 Th 0.68918 0.42851 0.72690 1.00000
  Th8 Th 0.69275 0.78290 0.89226 1.00000
  Ga1 Ga 0.19176 0.89334 0.06206 1.00000
  Ga2 Ga 0.18564 0.52002 0.89736 1.00000
  Ga3 Ga 0.19088 0.54481 0.47940 1.00000
  Ga4 Ga 0.69158 0.01489 0.48770 1.00000
  Pb1 Pb 0.69129 0.10838 0.98604 1.00000
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