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Cu3Bi2H9

Alexandria ALEX

Alex-ID: agm006192583 · Space group: P1 (#1)

Basic Information

Formula
Cu3Bi2H9
Alex-ID
agm006192583
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
240.77
ų
Cell a
10.4128
Å
Cell b
9.6143
Å
Cell c
10.0009
Å
α angle
128.71
°
β angle
52.84
°
γ angle
162.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Bi2H9
Bi
2.00 · 14.3%
Cu
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
0.0784
eV/atom
Corrected total energy
-48.3018
eV
Raw total energy
-48.3018
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0925
eV
DOS at Fermi level
1.4458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_503_spg1

Decomposition

BiH9 BiH2 Cu

Computed at

2024-02-07 19:42:02

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: agm006192583).

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 agm006192583
data_agm006192583
_cell_length_a     10.41282
_cell_length_b     9.61434
_cell_length_c     10.00095
_cell_angle_alpha  128.70853
_cell_angle_beta   52.83870
_cell_angle_gamma  162.03717
_cell_volume       240.77358
_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 0.45500 0.86609 0.58955 1.00000
  Bi2 Bi 0.54101 0.13881 0.43190 1.00000
  Cu1 Cu 0.49831 0.72633 0.23639 1.00000
  Cu2 Cu 0.99968 0.00114 0.00211 1.00000
  Cu3 Cu 0.50153 0.28470 0.77515 1.00000
  H1 H 0.07982 0.91786 0.30895 1.00000
  H2 H 0.01110 0.22410 0.17314 1.00000
  H3 H 0.68982 0.22986 0.00868 1.00000
  H4 H 0.01891 0.87367 0.78368 1.00000
  H5 H 0.94090 0.03702 0.71636 1.00000
  H6 H 0.16555 0.06349 0.28788 1.00000
  H7 H 0.93459 0.08392 0.68484 1.00000
  H8 H 0.68186 0.14103 0.00469 1.00000
  H9 H 0.48191 0.41198 0.99668 1.00000
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