Navigation

HEAS Data Platform · Materials Science Database

ZnCr5

Alexandria ALEX

Alex-ID: agm005462613 · Space group: Cm (#8)

Basic Information

Formula
ZnCr5
Alex-ID
agm005462613
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
72.48
ų
Cell a
5.0092
Å
Cell b
5.0092
Å
Cell c
6.4753
Å
α angle
76.66
°
β angle
76.66
°
γ angle
27.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr5
Zn
1.00 · 16.7%
Cr
5.00 · 83.3%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
0.3207
eV/atom
Corrected total energy
-47.4709
eV
Raw total energy
-47.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0999
eV
DOS at Fermi level
6.6238
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Cr Zn

Computed at

2023-03-22 18:21:45.010299

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: agm005462613).

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 agm005462613
data_agm005462613
_cell_length_a     5.00916
_cell_length_b     5.00916
_cell_length_c     6.47532
_cell_angle_alpha  76.65676
_cell_angle_beta   76.65676
_cell_angle_gamma  27.33615
_cell_volume       72.47605
_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 0.27100 0.27100 0.95720 1.00000
  Cr1 Cr 0.00593 0.00593 0.98687 1.00000
  Cr2 Cr 0.60345 0.60345 0.29593 1.00000
  Cr3 Cr 0.33861 0.33861 0.31662 1.00000
  Cr4 Cr 0.93579 0.93579 0.62458 1.00000
  Cr5 Cr 0.67854 0.67854 0.65214 1.00000
Get direct link