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ZrCr2H

Alexandria ALEX

Alex-ID: agm073035148 · Space group: Fd-3m (#227)

Basic Information

Formula
ZrCr2H
Alex-ID
agm073035148
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
100.73
ų
Cell a
5.2226
Å
Cell b
5.2226
Å
Cell c
5.2226
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrCr2H
Zr
2.00 · 25.0%
Cr
4.00 · 50.0%
H
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3055
eV/atom
Formation energy
0.0424
eV/atom
Corrected total energy
-61.7302
eV
Raw total energy
-61.7302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9943
Total magnetisation
0.8747
μB

Additional Information

Prototype ID

ABC2_8233_spg72

Decomposition

ZrCr2 Cr ZrH2

Computed at

2024-10-29 00:40:29

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: agm073035148).

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 agm073035148
data_agm073035148
_cell_length_a     5.22258
_cell_length_b     5.22258
_cell_length_c     5.22258
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       100.72588
_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 0.00000 0.00000 0.00000 1.00000
  Zr2 Zr 0.25000 0.25000 0.25000 1.00000
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.12500 0.62500 0.62500 1.00000
  Cr3 Cr 0.62500 0.62500 0.12500 1.00000
  Cr4 Cr 0.62500 0.12500 0.62500 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.75000 0.75000 0.75000 1.00000
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