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CaCrH6

Alexandria ALEX

Alex-ID: agm079390469 · Space group: Cm (#8)

Basic Information

Formula
CaCrH6
Alex-ID
agm079390469
Elements
3
Sites
8
Space group
Cm (#8)
Crystal system
monoclinic
Volume
66.99
ų
Cell a
3.4127
Å
Cell b
4.4761
Å
Cell c
4.4804
Å
α angle
83.22
°
β angle
97.21
°
γ angle
97.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCrH6
Ca
1.00 · 12.5%
Cr
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1173
eV/atom
Formation energy
-0.1909
eV/atom
Corrected total energy
-32.5909
eV
Raw total energy
-32.5909
eV

Electronic Structure

Indirect band gap
0.2094
eV
Direct band gap
0.2161
eV
DOS at Fermi level
0.2332
Total magnetisation
2.0005
μB

Additional Information

Prototype ID

ABC6_2199_spg6

Decomposition

CaCrH5 CaH10 CrH

Computed at

2025-06-25 21:02:51

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: agm079390469).

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 agm079390469
data_agm079390469
_cell_length_a     3.41275
_cell_length_b     4.47607
_cell_length_c     4.48041
_cell_angle_alpha  83.22309
_cell_angle_beta   97.20949
_cell_angle_gamma  97.25809
_cell_volume       66.99229
_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 0.54724 0.46012 0.46063 1.00000
  Cr1 Cr 0.95109 0.99380 0.99398 1.00000
  H1 H 0.69353 0.96123 0.66443 1.00000
  H2 H 0.01064 0.24122 0.23994 1.00000
  H3 H 0.48514 0.07260 0.07155 1.00000
  H4 H 0.69247 0.66415 0.96267 1.00000
  H5 H 0.06011 0.78562 0.32170 1.00000
  H6 H 0.05979 0.32125 0.78509 1.00000
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