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LaBiPt2

Alexandria ALEX

Alex-ID: agm002844482 · Space group: I-42d (#122)

Basic Information

Formula
LaBiPt2
Alex-ID
agm002844482
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
244.18
ų
Cell a
5.5990
Å
Cell b
5.5990
Å
Cell c
8.7374
Å
α angle
71.31
°
β angle
71.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaBiPt2
Bi
2.00 · 25.0%
Pt
4.00 · 50.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4342
eV/atom
Formation energy
-0.4450
eV/atom
Corrected total energy
-45.5290
eV
Raw total energy
-45.5290
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Bi2Pt LaBiPt La2Pt7

Computed at

2016-12-26 19:48:35

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: agm002844482).

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 agm002844482
data_agm002844482
_cell_length_a     5.59901
_cell_length_b     5.59901
_cell_length_c     8.73742
_cell_angle_alpha  71.31264
_cell_angle_beta   71.31264
_cell_angle_gamma  90.00000
_cell_volume       244.17542
_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
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.66289 0.12500 0.25000 1.00000
  Pt2 Pt 0.08711 0.62500 0.25000 1.00000
  Pt3 Pt 0.37500 0.33711 0.75000 1.00000
  Pt4 Pt 0.87500 0.91289 0.75000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
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