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ZnCr2Au

Alexandria ALEX

Alex-ID: agm002820132 · Space group: I-42d (#122)

Basic Information

Formula
ZnCr2Au
Alex-ID
agm002820132
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
141.96
ų
Cell a
3.9050
Å
Cell b
3.9050
Å
Cell c
9.7104
Å
α angle
78.40
°
β angle
78.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnCr2Au
Cr
4.00 · 50.0%
Zn
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.8372
eV/atom
Formation energy
0.7299
eV/atom
Corrected total energy
-41.7654
eV
Raw total energy
-41.7654
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
8.2901
Total magnetisation
15.1336
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

Cr ZnAu

Computed at

2017-01-17 16:55:29

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: agm002820132).

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 agm002820132
data_agm002820132
_cell_length_a     3.90499
_cell_length_b     3.90499
_cell_length_c     9.71036
_cell_angle_alpha  78.40027
_cell_angle_beta   78.40027
_cell_angle_gamma  90.00000
_cell_volume       141.95953
_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 0.62486 0.12500 0.25000 1.00000
  Cr2 Cr 0.12514 0.62500 0.25000 1.00000
  Cr3 Cr 0.37500 0.37514 0.75000 1.00000
  Cr4 Cr 0.87500 0.87486 0.75000 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.75000 0.25000 0.50000 1.00000
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