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CdH6W

Alexandria ALEX

Alex-ID: agm076203497 · Space group: P1 (#1)

Basic Information

Formula
CdH6W
Alex-ID
agm076203497
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
67.00
ų
Cell a
3.6493
Å
Cell b
5.5841
Å
Cell c
3.6773
Å
α angle
71.97
°
β angle
82.37
°
γ angle
104.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH6W
Cd
1.00 · 12.5%
H
6.00 · 75.0%
W
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
0.1434
eV/atom
Corrected total energy
-32.1683
eV
Raw total energy
-32.1683
eV

Electronic Structure

Indirect band gap
0.6615
eV
Direct band gap
1.2394
eV
DOS at Fermi level
-0.0137
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_1107_spg2

Decomposition

CdH4 H2 W

Computed at

2025-06-26 14:37:33

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: agm076203497).

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 agm076203497
data_agm076203497
_cell_length_a     3.64933
_cell_length_b     5.58412
_cell_length_c     3.67735
_cell_angle_alpha  71.96745
_cell_angle_beta   82.37318
_cell_angle_gamma  104.90503
_cell_volume       66.99575
_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
  Cd1 Cd 0.69109 0.90097 0.78761 1.00000
  H1 H 0.98102 0.57626 0.99303 1.00000
  H2 H 0.29749 0.07138 0.56671 1.00000
  H3 H 0.46423 0.32719 0.97069 1.00000
  H4 H 0.84379 0.23519 0.20633 1.00000
  H5 H 0.77197 0.75216 0.34762 1.00000
  H6 H 0.09428 0.47677 0.48702 1.00000
  W1 W 0.60613 0.41007 0.39098 1.00000
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