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ThGe2Bi2Pt7

Alexandria ALEX

Alex-ID: agm004590147 · Space group: I4/mmm (#139)

Basic Information

Formula
ThGe2Bi2Pt7
Alex-ID
agm004590147
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.57
ų
Cell a
4.0738
Å
Cell b
4.0738
Å
Cell c
15.8471
Å
α angle
82.57
°
β angle
82.57
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThGe2Bi2Pt7
Th
1.00 · 8.3%
Ge
2.00 · 16.7%
Bi
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-73.8538
eV
Raw total energy
-73.8538
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
2.8786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

GePt ThPt3 BiPt

Computed at

2022-06-25 12:20:10.691352

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: agm004590147).

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 agm004590147
data_agm004590147
_cell_length_a     4.07383
_cell_length_b     4.07383
_cell_length_c     15.84711
_cell_angle_alpha  82.57327
_cell_angle_beta   82.57327
_cell_angle_gamma  89.99393
_cell_volume       258.56859
_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 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.62039 0.62039 0.75966 1.00000
  Ge2 Ge 0.37961 0.37961 0.24034 1.00000
  Bi1 Bi 0.78875 0.78875 0.42246 1.00000
  Bi2 Bi 0.21125 0.21125 0.57754 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30273 0.30273 0.39672 1.00000
  Pt3 Pt 0.69727 0.69727 0.60328 1.00000
  Pt4 Pt 0.92802 0.42767 0.14349 1.00000
  Pt5 Pt 0.42767 0.92802 0.14349 1.00000
  Pt6 Pt 0.57233 0.07198 0.85651 1.00000
  Pt7 Pt 0.07198 0.57233 0.85651 1.00000
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