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Zn2Cr

Alexandria ALEX

Alex-ID: agm005462607 · Space group: I4_1/amd (#141)

Basic Information

Formula
Zn2Cr
Alex-ID
agm005462607
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
93.58
ų
Cell a
12.0534
Å
Cell b
12.0534
Å
Cell c
12.0534
Å
α angle
166.63
°
β angle
166.63
°
γ angle
18.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn2Cr
Zn
4.00 · 66.7%
Cr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2946
eV/atom
Formation energy
0.2946
eV/atom
Corrected total energy
-22.5921
eV
Raw total energy
-22.5921
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
4.4685
Total magnetisation
6.8420
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

Cr Zn

Computed at

2023-03-20 17:20:37.300883

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: agm005462607).

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 agm005462607
data_agm005462607
_cell_length_a     12.05344
_cell_length_b     12.05344
_cell_length_c     12.05344
_cell_angle_alpha  166.63343
_cell_angle_beta   166.63343
_cell_angle_gamma  18.94656
_cell_volume       93.58232
_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 0.57760 0.57760 0.00000 1.00000
  Zn2 Zn 0.42240 0.42240 0.00000 1.00000
  Zn3 Zn 0.32760 0.82760 0.50000 1.00000
  Zn4 Zn 0.17240 0.67240 0.50000 1.00000
  Cr1 Cr 0.75000 0.25000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
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