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Re2Ge2Br

Alexandria ALEX

Alex-ID: agm002922706 · Space group: I4/mmm (#139)

Basic Information

Formula
Re2Ge2Br
Alex-ID
agm002922706
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
104.97
ų
Cell a
3.6115
Å
Cell b
3.6115
Å
Cell c
8.4434
Å
α angle
77.65
°
β angle
77.65
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re2Ge2Br
Re
2.00 · 40.0%
Ge
2.00 · 40.0%
Br
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7158
eV/atom
Formation energy
0.5424
eV/atom
Corrected total energy
-33.0917
eV
Raw total energy
-33.0917
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_12_spg139

Decomposition

Re3Ge7 GeBr2 Re

Computed at

2016-12-02 11:01:46

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: agm002922706).

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 agm002922706
data_agm002922706
_cell_length_a     3.61146
_cell_length_b     3.61146
_cell_length_c     8.44336
_cell_angle_alpha  77.65112
_cell_angle_beta   77.65112
_cell_angle_gamma  90.00000
_cell_volume       104.96602
_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 0.75000 0.25000 0.50000 1.00000
  Re2 Re 0.25000 0.75000 0.50000 1.00000
  Ge1 Ge 0.37662 0.37662 0.24676 1.00000
  Ge2 Ge 0.62338 0.62338 0.75324 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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