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Cu2AgBiH8

Alexandria ALEX

Alex-ID: agm007203133 · Space group: P-1 (#2)

Basic Information

Formula
Cu2AgBiH8
Alex-ID
agm007203133
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
120.51
ų
Cell a
4.4948
Å
Cell b
4.7451
Å
Cell c
6.5713
Å
α angle
103.01
°
β angle
105.38
°
γ angle
108.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2AgBiH8
Cu
2.00 · 16.7%
Ag
1.00 · 8.3%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3307
eV/atom
Formation energy
0.2958
eV/atom
Corrected total energy
-37.4207
eV
Raw total energy
-37.4207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2478
eV
DOS at Fermi level
1.4676
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_37_spg148

Decomposition

BiH9 Cu Ag BiH2

Computed at

2025-06-11 21:48:54

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: agm007203133).

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 agm007203133
data_agm007203133
_cell_length_a     4.49481
_cell_length_b     4.74510
_cell_length_c     6.57134
_cell_angle_alpha  103.00756
_cell_angle_beta   105.38246
_cell_angle_gamma  108.58558
_cell_volume       120.51205
_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 0.53039 0.69249 0.18143 1.00000
  Cu2 Cu 0.46961 0.30751 0.81857 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  H1 H 0.43204 0.65690 0.39598 1.00000
  H2 H 0.67253 0.42701 0.09955 1.00000
  H3 H 0.56796 0.34310 0.60402 1.00000
  H4 H 0.88301 0.03829 0.25817 1.00000
  H5 H 0.11699 0.96171 0.74183 1.00000
  H6 H 0.31130 0.89915 0.16960 1.00000
  H7 H 0.68870 0.10085 0.83040 1.00000
  H8 H 0.32747 0.57299 0.90045 1.00000
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