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Zn2Cr3Cd

Alexandria ALEX

Alex-ID: agm002334026 · Space group: P4/mmm (#123)

Basic Information

Formula
Zn2Cr3Cd
Alex-ID
agm002334026
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
95.05
ų
Cell a
3.2837
Å
Cell b
3.2837
Å
Cell c
8.8148
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cr3Cd
Cr
3.00 · 50.0%
Zn
2.00 · 33.3%
Cd
1.00 · 16.7%

Energy & Stability

Energy above hull
0.3431
eV/atom
Formation energy
0.3431
eV/atom
Corrected total energy
-30.2914
eV
Raw total energy
-30.2914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0520
eV
DOS at Fermi level
4.2886
Total magnetisation
3.6921
μB

Additional Information

Prototype ID

AB2C3_125_spg123

Decomposition

Zn Cr Cd

Computed at

2019-02-03 19:56:47

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: agm002334026).

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 agm002334026
data_agm002334026
_cell_length_a     3.28367
_cell_length_b     3.28367
_cell_length_c     8.81481
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       95.04591
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.69963 1.00000
  Cr3 Cr 0.00000 0.00000 0.30037 1.00000
  Zn1 Zn 0.50000 0.50000 0.84754 1.00000
  Zn2 Zn 0.50000 0.50000 0.15246 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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