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Cu4BiH8Pt

Alexandria ALEX

Alex-ID: agm007013141 · Space group: R3m (#160)

Basic Information

Formula
Cu4BiH8Pt
Alex-ID
agm007013141
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.01
ų
Cell a
6.2811
Å
Cell b
6.2811
Å
Cell c
6.2811
Å
α angle
49.81
°
β angle
49.81
°
γ angle
49.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4BiH8Pt
Cu
4.00 · 28.6%
Bi
1.00 · 7.1%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.2502
eV/atom
Formation energy
0.1935
eV/atom
Corrected total energy
-49.8177
eV
Raw total energy
-49.8177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0861
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_115_spg160

Decomposition

Cu3Pt Bi2Pt BiH9 Cu

Computed at

2024-01-28 12:57:48.285958

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: agm007013141).

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 agm007013141
data_agm007013141
_cell_length_a     6.28108
_cell_length_b     6.28108
_cell_length_c     6.28108
_cell_angle_alpha  49.80721
_cell_angle_beta   49.80721
_cell_angle_gamma  49.80721
_cell_volume       133.00731
_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
  Cu1 Cu 0.34047 0.34047 0.34047 1.00000
  Cu2 Cu 0.02436 0.02436 0.55041 1.00000
  Cu3 Cu 0.55041 0.02436 0.02436 1.00000
  Cu4 Cu 0.02436 0.55041 0.02436 1.00000
  Bi1 Bi 0.66648 0.66648 0.66648 1.00000
  H1 H 0.67206 0.67206 0.26675 1.00000
  H2 H 0.26675 0.67206 0.67206 1.00000
  H3 H 0.67206 0.26675 0.67206 1.00000
  H4 H 0.80793 0.80793 0.80793 1.00000
  H5 H 0.24536 0.24536 0.71220 1.00000
  H6 H 0.71220 0.24536 0.24536 1.00000
  H7 H 0.24536 0.71220 0.24536 1.00000
  H8 H 0.23480 0.23480 0.23480 1.00000
  Pt1 Pt 0.03742 0.03742 0.03742 1.00000
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