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CrCd2CuH8

Alexandria ALEX

Alex-ID: agm007264255 · Space group: Cm (#8)

Basic Information

Formula
CrCd2CuH8
Alex-ID
agm007264255
Elements
4
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
128.19
ų
Cell a
3.1168
Å
Cell b
5.1959
Å
Cell c
8.4789
Å
α angle
81.74
°
β angle
79.43
°
γ angle
72.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCd2CuH8
Cr
1.00 · 8.3%
Cd
2.00 · 16.7%
Cu
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.1095
eV/atom
Corrected total energy
-40.2345
eV
Raw total energy
-40.2345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
1.0387
Total magnetisation
1.0010
μB

Additional Information

Prototype ID

ABC2D8_2135_spg8

Decomposition

CdH4 CrH Cu Cd

Computed at

2024-05-29 08:56:42.350640

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: agm007264255).

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 agm007264255
data_agm007264255
_cell_length_a     3.11679
_cell_length_b     5.19591
_cell_length_c     8.47887
_cell_angle_alpha  81.74041
_cell_angle_beta   79.43429
_cell_angle_gamma  72.55080
_cell_volume       128.19495
_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 0.83582 0.54766 0.98904 1.00000
  Cd1 Cd 0.75958 0.34890 0.34004 1.00000
  Cd2 Cd 0.43666 0.62356 0.71008 1.00000
  Cu1 Cu 0.12254 0.00895 0.95570 1.00000
  H1 H 0.93408 0.24120 0.09932 1.00000
  H2 H 0.68873 0.65797 0.17433 1.00000
  H3 H 0.02273 0.31711 0.84449 1.00000
  H4 H 0.69289 0.89892 0.92463 1.00000
  H5 H 0.40601 0.38656 0.00993 1.00000
  H6 H 0.22671 0.69785 0.05789 1.00000
  H7 H 0.54722 0.61840 0.49336 1.00000
  H8 H 0.32702 0.15293 0.40119 1.00000
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