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Cr2CdH8

Alexandria ALEX

Alex-ID: agm006410596 · Space group: Immm (#71)

Basic Information

Formula
Cr2CdH8
Alex-ID
agm006410596
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
80.32
ų
Cell a
2.7686
Å
Cell b
6.6472
Å
Cell c
5.6579
Å
α angle
125.97
°
β angle
104.16
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CdH8
Cr
2.00 · 18.2%
H
8.00 · 72.7%
Cd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.2798
eV/atom
Formation energy
0.2170
eV/atom
Corrected total energy
-43.7012
eV
Raw total energy
-43.7012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
2.2394
Total magnetisation
4.2463
μB

Additional Information

Prototype ID

AB2C8_3419_spg2

Decomposition

CdH4 H2 CrH

Computed at

2023-12-28 03:47:09

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: agm006410596).

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 agm006410596
data_agm006410596
_cell_length_a     2.76859
_cell_length_b     6.64718
_cell_length_c     5.65789
_cell_angle_alpha  125.97397
_cell_angle_beta   104.16212
_cell_angle_gamma  90.00000
_cell_volume       80.32266
_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 0.17041 0.67041 0.34082 1.00000
  Cr2 Cr 0.82959 0.32959 0.65918 1.00000
  H1 H 0.64584 0.81219 0.29169 1.00000
  H2 H 0.35415 0.52050 0.70829 1.00000
  H3 H 0.19782 0.19782 0.39564 1.00000
  H4 H 0.00000 0.36294 0.00000 1.00000
  H5 H 0.80218 0.80218 0.60436 1.00000
  H6 H 0.64585 0.47950 0.29171 1.00000
  H7 H 0.35416 0.18781 0.70831 1.00000
  H8 H 1.00000 0.63706 1.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
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