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GaBi(H4Pt)2

Alexandria ALEX

Alex-ID: agm007589375 · Space group: P-1 (#2)

Basic Information

Formula
GaBi(H4Pt)2
Alex-ID
agm007589375
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
136.28
ų
Cell a
4.3471
Å
Cell b
4.9482
Å
Cell c
6.9208
Å
α angle
74.51
°
β angle
73.79
°
γ angle
77.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBi(H4Pt)2
Ga
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
0.0018
eV/atom
Corrected total energy
-44.9825
eV
Raw total energy
-44.9825
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3104
eV
DOS at Fermi level
1.2869
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_513_spg2

Decomposition

GaPt2 GaPt BiH9 BiPt

Computed at

2025-05-28 04:59:55

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: agm007589375).

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 agm007589375
data_agm007589375
_cell_length_a     4.34707
_cell_length_b     4.94817
_cell_length_c     6.92082
_cell_angle_alpha  74.51461
_cell_angle_beta   73.79167
_cell_angle_gamma  77.89692
_cell_volume       136.28388
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.55095 0.79492 0.42552 1.00000
  H2 H 0.22015 0.19216 0.29648 1.00000
  H3 H 0.44905 0.20508 0.57448 1.00000
  H4 H 0.77985 0.80784 0.70352 1.00000
  H5 H 0.46960 0.41846 0.84691 1.00000
  H6 H 0.53040 0.58154 0.15309 1.00000
  H7 H 0.09065 0.47996 0.97651 1.00000
  H8 H 0.90935 0.52004 0.02349 1.00000
  Pt1 Pt 0.59170 0.11666 0.78262 1.00000
  Pt2 Pt 0.40830 0.88334 0.21738 1.00000
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