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Zn5Cr4

Alexandria ALEX

Alex-ID: agm002145247 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn5Cr4
Alex-ID
agm002145247
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
117.54
ų
Cell a
3.0023
Å
Cell b
6.4342
Å
Cell c
6.4342
Å
α angle
87.00
°
β angle
76.52
°
γ angle
76.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn5Cr4
Cr
4.00 · 44.4%
Zn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
0.1411
eV/atom
Corrected total energy
-43.6148
eV
Raw total energy
-43.6148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
5.3183
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Cr Zn

Computed at

2018-06-04 23:33:15

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: agm002145247).

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 agm002145247
data_agm002145247
_cell_length_a     3.00232
_cell_length_b     6.43423
_cell_length_c     6.43423
_cell_angle_alpha  87.00395
_cell_angle_beta   76.52394
_cell_angle_gamma  76.52393
_cell_volume       117.54350
_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 0.34797 0.65145 0.65145 1.00000
  Cr2 Cr 0.00000 0.65104 0.34896 1.00000
  Cr3 Cr 1.00000 0.34896 0.65104 1.00000
  Cr4 Cr 0.65203 0.34855 0.34855 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.33145 0.33729 0.99984 1.00000
  Zn3 Zn 0.66855 0.00016 0.66271 1.00000
  Zn4 Zn 0.33145 0.99984 0.33729 1.00000
  Zn5 Zn 0.66855 0.66271 0.00016 1.00000
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