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Tm8BiPt2

Alexandria ALEX

Alex-ID: agm006013183 · Space group: C2/m (#12)

Basic Information

Formula
Tm8BiPt2
Alex-ID
agm006013183
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.83
ų
Cell a
5.5068
Å
Cell b
7.8966
Å
Cell c
7.8966
Å
α angle
113.35
°
β angle
97.66
°
γ angle
97.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm8BiPt2
Tm
8.00 · 72.7%
Bi
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-0.5788
eV/atom
Corrected total energy
-58.1959
eV
Raw total energy
-58.1959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
13.2810
Total magnetisation
0.7981
μB

Additional Information

Prototype ID

AB2C8_295_spg12

Decomposition

Tm5Bi2Pt Tm2Pt Tm

Computed at

2023-10-01 15:29:14

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: agm006013183).

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 agm006013183
data_agm006013183
_cell_length_a     5.50678
_cell_length_b     7.89662
_cell_length_c     7.89662
_cell_angle_alpha  113.35086
_cell_angle_beta   97.66439
_cell_angle_gamma  97.66438
_cell_volume       305.82810
_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 0.58887 0.33838 0.08224 1.00000
  Tm2 Tm 0.58887 0.08224 0.33838 1.00000
  Tm3 Tm 0.20467 0.40131 0.40131 1.00000
  Tm4 Tm 0.00007 0.25220 0.75382 1.00000
  Tm5 Tm 0.00007 0.75382 0.25220 1.00000
  Tm6 Tm 0.79527 0.60483 0.60483 1.00000
  Tm7 Tm 0.41098 0.92397 0.66780 1.00000
  Tm8 Tm 0.41098 0.66780 0.92397 1.00000
  Bi1 Bi 0.99975 0.00314 0.00314 1.00000
  Pt1 Pt 0.50007 0.69892 0.30732 1.00000
  Pt2 Pt 0.50007 0.30732 0.69892 1.00000
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