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CrCd2BiH8

Alexandria ALEX

Alex-ID: agm007432207 · Space group: Cmm2 (#35)

Basic Information

Formula
CrCd2BiH8
Alex-ID
agm007432207
Elements
4
Sites
12
Space group
Cmm2 (#35)
Crystal system
orthorhombic
Volume
134.28
ų
Cell a
5.0403
Å
Cell b
5.1720
Å
Cell c
5.7714
Å
α angle
116.81
°
β angle
90.04
°
γ angle
90.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd2BiH8
Cr
1.00 · 8.3%
Cd
2.00 · 16.7%
Bi
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2128
eV/atom
Formation energy
0.1546
eV/atom
Corrected total energy
-39.4143
eV
Raw total energy
-39.4143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_531_spg2

Decomposition

CdH4 CrH Bi Cd

Computed at

2024-02-09 02:45:39

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: agm007432207).

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 agm007432207
data_agm007432207
_cell_length_a     5.04028
_cell_length_b     5.17200
_cell_length_c     5.77145
_cell_angle_alpha  116.80929
_cell_angle_beta   90.03885
_cell_angle_gamma  90.06783
_cell_volume       134.28008
_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
  Cr1 Cr 0.94362 0.00013 0.00014 1.00000
  Cd1 Cd 0.42068 0.85308 0.71045 1.00000
  Cd2 Cd 0.42242 0.14621 0.28927 1.00000
  Bi1 Bi 0.73390 0.50007 0.00025 1.00000
  H1 H 0.09299 0.87954 0.18741 1.00000
  H2 H 0.09137 0.30985 0.18935 1.00000
  H3 H 0.08908 0.68995 0.80975 1.00000
  H4 H 0.09196 0.12035 0.81211 1.00000
  H5 H 0.81664 0.85294 0.70519 1.00000
  H6 H 0.81867 0.14772 0.29569 1.00000
  H7 H 0.48925 0.66676 0.33588 1.00000
  H8 H 0.48941 0.33340 0.66451 1.00000
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