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CaAl2CrH8

Alexandria ALEX

Alex-ID: agm007616331 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CaAl2CrH8
Alex-ID
agm007616331
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
96.82
ų
Cell a
6.6619
Å
Cell b
6.6619
Å
Cell c
6.6619
Å
α angle
37.19
°
β angle
37.19
°
γ angle
37.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaAl2CrH8
Ca
1.00 · 8.3%
Al
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0553
eV/atom
Formation energy
-0.2590
eV/atom
Corrected total energy
-48.1427
eV
Raw total energy
-48.1427
eV

Electronic Structure

Indirect band gap
1.0853
eV
Direct band gap
1.0853
eV
DOS at Fermi level
-0.0056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_191_spg1

Decomposition

CaAl2CrH8

Computed at

2024-08-14 06:54:37.243035

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: agm007616331).

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 agm007616331
data_agm007616331
_cell_length_a     6.66192
_cell_length_b     6.66192
_cell_length_c     6.66192
_cell_angle_alpha  37.18827
_cell_angle_beta   37.18827
_cell_angle_gamma  37.18827
_cell_volume       96.81941
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.29200 0.29200 0.29200 1.00000
  Al2 Al 0.70800 0.70800 0.70800 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.19763 0.19763 0.19763 1.00000
  H2 H 0.81454 0.27272 0.73611 1.00000
  H3 H 0.80237 0.80237 0.80237 1.00000
  H4 H 0.27272 0.73611 0.81454 1.00000
  H5 H 0.72728 0.26389 0.18546 1.00000
  H6 H 0.73611 0.81454 0.27272 1.00000
  H7 H 0.26389 0.18546 0.72728 1.00000
  H8 H 0.18546 0.72728 0.26389 1.00000
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