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CaZn2CrH8

Alexandria ALEX

Alex-ID: agm007277477 · Space group: C2/m (#12)

Basic Information

Formula
CaZn2CrH8
Alex-ID
agm007277477
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.57
ų
Cell a
5.1339
Å
Cell b
5.1634
Å
Cell c
5.8857
Å
α angle
101.99
°
β angle
102.93
°
γ angle
119.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2CrH8
Ca
1.00 · 8.3%
Zn
2.00 · 16.7%
Cr
1.00 · 8.3%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.0632
eV/atom
Corrected total energy
-40.8584
eV
Raw total energy
-40.8584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0493
eV
DOS at Fermi level
0.9241
Total magnetisation
3.8607
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CaCrH5 CaH10 Zn CrH

Computed at

2024-02-09 03:21:31

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: agm007277477).

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 agm007277477
data_agm007277477
_cell_length_a     5.13390
_cell_length_b     5.16337
_cell_length_c     5.88572
_cell_angle_alpha  101.98837
_cell_angle_beta   102.93057
_cell_angle_gamma  119.58454
_cell_volume       122.56639
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.73387 0.39639 0.13021 1.00000
  Zn2 Zn 0.26613 0.60361 0.86979 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  H1 H 0.96226 0.26606 0.23986 1.00000
  H2 H 0.42810 0.25370 0.24059 1.00000
  H3 H 0.98368 0.80753 0.24174 1.00000
  H4 H 0.03774 0.73394 0.76014 1.00000
  H5 H 0.57190 0.74630 0.75941 1.00000
  H6 H 0.01632 0.19247 0.75826 1.00000
  H7 H 0.55084 0.29711 0.83827 1.00000
  H8 H 0.44916 0.70289 0.16173 1.00000
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