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Zn2CrH8

Alexandria ALEX

Alex-ID: agm006607166 · Space group: C2/m (#12)

Basic Information

Formula
Zn2CrH8
Alex-ID
agm006607166
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.37
ų
Cell a
2.8777
Å
Cell b
5.4932
Å
Cell c
7.5909
Å
α angle
109.53
°
β angle
101.21
°
γ angle
58.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2CrH8
Cr
1.00 · 9.1%
Zn
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1497
eV/atom
Formation energy
0.1084
eV/atom
Corrected total energy
-36.9054
eV
Raw total energy
-36.9054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4741
eV
DOS at Fermi level
0.4284
Total magnetisation
1.9997
μB

Additional Information

Prototype ID

AB2C8_1075_spg2

Decomposition

CrH H2 ZnH2

Computed at

2023-12-28 03:44:08

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: agm006607166).

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 agm006607166
data_agm006607166
_cell_length_a     2.87775
_cell_length_b     5.49324
_cell_length_c     7.59087
_cell_angle_alpha  109.52611
_cell_angle_beta   101.20844
_cell_angle_gamma  58.46690
_cell_volume       96.36788
_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 0.50000 0.00000 0.00000 1.00000
  Zn1 Zn 0.08787 0.55549 0.28231 1.00000
  Zn2 Zn 0.91213 0.44451 0.71769 1.00000
  H1 H 0.83098 0.72110 0.10142 1.00000
  H2 H 0.56388 0.81472 0.76458 1.00000
  H3 H 0.48863 0.30789 0.60137 1.00000
  H4 H 0.79905 0.18340 0.96517 1.00000
  H5 H 0.51137 0.69211 0.39863 1.00000
  H6 H 0.43612 0.18528 0.23542 1.00000
  H7 H 0.16902 0.27890 0.89858 1.00000
  H8 H 0.20095 0.81660 0.03483 1.00000
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