Navigation

HEAS Data Platform · Materials Science Database

AlCr(CdH4)2

Alexandria ALEX

Alex-ID: agm007264133 · Space group: C2/m (#12)

Basic Information

Formula
AlCr(CdH4)2
Alex-ID
agm007264133
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
138.95
ų
Cell a
3.7912
Å
Cell b
4.7259
Å
Cell c
8.2284
Å
α angle
106.66
°
β angle
93.19
°
γ angle
79.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCr(CdH4)2
Al
1.00 · 8.3%
Cr
1.00 · 8.3%
Cd
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1838
eV/atom
Formation energy
0.1034
eV/atom
Corrected total energy
-39.8930
eV
Raw total energy
-39.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
0.5498
Total magnetisation
2.0214
μB

Additional Information

Prototype ID

ABC2D8_813_spg2

Decomposition

AlH3 CrH Cd CdH4

Computed at

2024-02-10 17:22:31

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: agm007264133).

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 agm007264133
data_agm007264133
_cell_length_a     3.79116
_cell_length_b     4.72593
_cell_length_c     8.22837
_cell_angle_alpha  106.66124
_cell_angle_beta   93.18771
_cell_angle_gamma  79.68202
_cell_volume       138.95114
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.99180 0.31018 0.62380 1.00000
  Cd2 Cd 0.00820 0.68982 0.37620 1.00000
  H1 H 0.83685 0.68448 0.84732 1.00000
  H2 H 0.83839 0.83681 0.15197 1.00000
  H3 H 0.34302 0.70308 0.00069 1.00000
  H4 H 0.16315 0.31552 0.15268 1.00000
  H5 H 0.16161 0.16319 0.84803 1.00000
  H6 H 0.65698 0.29692 0.99931 1.00000
  H7 H 0.50857 0.71122 0.42458 1.00000
  H8 H 0.49143 0.28878 0.57542 1.00000
Get direct link