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Zn(GaRe)2

Alexandria ALEX

Alex-ID: agm002951643 · Space group: I4/mmm (#139)

Basic Information

Formula
Zn(GaRe)2
Alex-ID
agm002951643
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
79.60
ų
Cell a
3.4661
Å
Cell b
3.4661
Å
Cell c
7.0642
Å
α angle
75.80
°
β angle
75.80
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn(GaRe)2
Re
2.00 · 40.0%
Zn
1.00 · 20.0%
Ga
2.00 · 40.0%

Energy & Stability

Energy above hull
0.5661
eV/atom
Formation energy
0.5063
eV/atom
Corrected total energy
-29.7016
eV
Raw total energy
-29.7016
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0328
eV
DOS at Fermi level
2.4388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Ga4Re Zn Re

Computed at

2016-12-11 11:43:32

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: agm002951643).

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 agm002951643
data_agm002951643
_cell_length_a     3.46611
_cell_length_b     3.46611
_cell_length_c     7.06424
_cell_angle_alpha  75.79879
_cell_angle_beta   75.79879
_cell_angle_gamma  90.00000
_cell_volume       79.59750
_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
  Re1 Re 0.40688 0.40688 0.18625 1.00000
  Re2 Re 0.59312 0.59312 0.81375 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
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