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ZrCrH8

Alexandria ALEX

Alex-ID: agm081796830 · Space group: I4mm (#107)

Basic Information

Formula
ZrCrH8
Alex-ID
agm081796830
Elements
3
Sites
10
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
62.06
ų
Cell a
4.1809
Å
Cell b
4.6268
Å
Cell c
4.6279
Å
α angle
53.73
°
β angle
62.90
°
γ angle
62.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCrH8
Zr
1.00 · 10.0%
Cr
1.00 · 10.0%
H
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0792
eV/atom
Formation energy
-0.1448
eV/atom
Corrected total energy
-45.5378
eV
Raw total energy
-45.5378
eV

Electronic Structure

Indirect band gap
1.0951
eV
Direct band gap
1.2380
eV
DOS at Fermi level
-0.0142
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_359_spg79

Decomposition

Zr4H15 CrH H2

Computed at

2025-05-27 22:01:19

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: agm081796830).

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 agm081796830
data_agm081796830
_cell_length_a     4.18093
_cell_length_b     4.62677
_cell_length_c     4.62789
_cell_angle_alpha  53.72886
_cell_angle_beta   62.90095
_cell_angle_gamma  62.92095
_cell_volume       62.06369
_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
  Zr1 Zr 0.90911 0.09066 0.99068 1.00000
  Cr1 Cr 0.51994 0.48003 0.37999 1.00000
  H1 H 0.07502 0.61700 0.51697 1.00000
  H2 H 0.39600 0.60564 0.02334 1.00000
  H3 H 0.39587 0.12327 0.50567 1.00000
  H4 H 0.87728 0.60668 0.02434 1.00000
  H5 H 0.87698 0.12433 0.50687 1.00000
  H6 H 0.38164 0.92363 0.21089 1.00000
  H7 H 0.68677 0.61775 0.51769 1.00000
  H8 H 0.38140 0.31101 0.82356 1.00000
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