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La5Bi3Pt

Alexandria ALEX

Alex-ID: agm048844375 · Space group: P6_3/mcm (#193)

Basic Information

Formula
La5Bi3Pt
Alex-ID
agm048844375
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
575.48
ų
Cell a
9.8246
Å
Cell b
9.8246
Å
Cell c
6.8845
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Bi3Pt
La
10.00 · 55.6%
Bi
6.00 · 33.3%
Pt
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.9800
eV/atom
Corrected total energy
-102.3764
eV
Raw total energy
-102.3764
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.0926
Total magnetisation
1.7380
μB

Additional Information

Prototype ID

AB3C5_8_spg193

Decomposition

La5Bi2Pt LaBi LaPt

Computed at

2024-11-07 20:53:34.553656

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: agm048844375).

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 agm048844375
data_agm048844375
_cell_length_a     9.82456
_cell_length_b     9.82456
_cell_length_c     6.88447
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       575.47560
_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
  La1 La 0.33333 0.66667 0.00000 1.00000
  La2 La 0.66667 0.33333 0.50000 1.00000
  La3 La 0.66667 0.33333 0.00000 1.00000
  La4 La 0.33333 0.66667 0.50000 1.00000
  La5 La 0.75216 0.75216 0.25000 1.00000
  La6 La 0.24784 0.00000 0.25000 1.00000
  La7 La 0.00000 0.24784 0.25000 1.00000
  La8 La 0.24784 0.24784 0.75000 1.00000
  La9 La 0.75216 0.00000 0.75000 1.00000
  La10 La 0.00000 0.75216 0.75000 1.00000
  Bi1 Bi 0.39262 0.39262 0.25000 1.00000
  Bi2 Bi 0.60738 0.00000 0.25000 1.00000
  Bi3 Bi 0.00000 0.60738 0.25000 1.00000
  Bi4 Bi 0.60738 0.60738 0.75000 1.00000
  Bi5 Bi 0.39262 0.00000 0.75000 1.00000
  Bi6 Bi 0.00000 0.39262 0.75000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
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