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ZnCrCu2H

Alexandria ALEX

Alex-ID: agm007274464 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
ZnCrCu2H
Alex-ID
agm007274464
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
113.59
ų
Cell a
6.5683
Å
Cell b
6.5683
Å
Cell c
6.6294
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCrCu2H
Zn
2.00 · 20.0%
Cr
2.00 · 20.0%
Cu
4.00 · 40.0%
H
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2753
eV/atom
Formation energy
0.2098
eV/atom
Corrected total energy
-42.8244
eV
Raw total energy
-42.8244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
5.6071
Total magnetisation
6.6322
μB

Additional Information

Prototype ID

ABCD2_1673_spg63

Decomposition

Zn8Cu5 CrH Cu

Computed at

2024-05-29 09:26:42.728652

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: agm007274464).

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 agm007274464
data_agm007274464
_cell_length_a     6.56834
_cell_length_b     6.56834
_cell_length_c     6.62941
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.59920
_cell_volume       113.59312
_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
  Zn1 Zn 0.22703 0.77297 0.25000 1.00000
  Zn2 Zn 0.77297 0.22703 0.75000 1.00000
  Cr1 Cr 0.53205 0.46795 0.25000 1.00000
  Cr2 Cr 0.46795 0.53205 0.75000 1.00000
  Cu1 Cu 0.86984 0.13016 0.43458 1.00000
  Cu2 Cu 0.13016 0.86984 0.56542 1.00000
  Cu3 Cu 0.86984 0.13016 0.06542 1.00000
  Cu4 Cu 0.13016 0.86984 0.93458 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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