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FeRe2Ge

Alexandria ALEX

Alex-ID: agm002829861 · Space group: I-42d (#122)

Basic Information

Formula
FeRe2Ge
Alex-ID
agm002829861
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
159.16
ų
Cell a
5.5492
Å
Cell b
5.5492
Å
Cell c
6.4893
Å
α angle
64.69
°
β angle
64.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeRe2Ge
Re
4.00 · 50.0%
Ge
2.00 · 25.0%
Fe
2.00 · 25.0%

Energy & Stability

Energy above hull
1.3916
eV/atom
Formation energy
1.3286
eV/atom
Corrected total energy
-65.3237
eV
Raw total energy
-65.3236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0474
eV
DOS at Fermi level
6.7871
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Re FeGe

Computed at

2016-12-20 14:14:21

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: agm002829861).

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 agm002829861
data_agm002829861
_cell_length_a     5.54921
_cell_length_b     5.54921
_cell_length_c     6.48932
_cell_angle_alpha  64.68692
_cell_angle_beta   64.68692
_cell_angle_gamma  90.00000
_cell_volume       159.16044
_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 0.59216 0.12500 0.25000 1.00000
  Re2 Re 0.15784 0.62500 0.25000 1.00000
  Re3 Re 0.37500 0.40784 0.75000 1.00000
  Re4 Re 0.87500 0.84216 0.75000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.75000 0.25000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.00000 1.00000
  Fe2 Fe 0.25000 0.75000 0.50000 1.00000
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