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TmGe2Bi2Pt7

Alexandria ALEX

Alex-ID: agm004590141 · Space group: I4/mmm (#139)

Basic Information

Formula
TmGe2Bi2Pt7
Alex-ID
agm004590141
Elements
4
Sites
12
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
249.17
ų
Cell a
4.0146
Å
Cell b
4.0146
Å
Cell c
15.7164
Å
α angle
82.69
°
β angle
82.69
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmGe2Bi2Pt7
Tm
1.00 · 8.3%
Ge
2.00 · 16.7%
Bi
2.00 · 16.7%
Pt
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0439
eV/atom
Formation energy
-0.5654
eV/atom
Corrected total energy
-70.8697
eV
Raw total energy
-70.8697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5892
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D7_158_spg139

Decomposition

GePt TmGePt5 Bi2Pt

Computed at

2022-06-25 12:31:38.480162

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: agm004590141).

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 agm004590141
data_agm004590141
_cell_length_a     4.01463
_cell_length_b     4.01463
_cell_length_c     15.71641
_cell_angle_alpha  82.69052
_cell_angle_beta   82.69052
_cell_angle_gamma  89.97050
_cell_volume       249.17347
_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
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.61660 0.61660 0.76412 1.00000
  Ge2 Ge 0.38340 0.38340 0.23588 1.00000
  Bi1 Bi 0.78947 0.78947 0.42134 1.00000
  Bi2 Bi 0.21053 0.21053 0.57866 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
  Pt2 Pt 0.30249 0.30249 0.39447 1.00000
  Pt3 Pt 0.69751 0.69751 0.60553 1.00000
  Pt4 Pt 0.93137 0.43108 0.13873 1.00000
  Pt5 Pt 0.43108 0.93137 0.13873 1.00000
  Pt6 Pt 0.56892 0.06863 0.86127 1.00000
  Pt7 Pt 0.06863 0.56892 0.86127 1.00000
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