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Re4Ge7

Alexandria ALEX

Alex-ID: agm003249587 · Space group: P-4c2 (#116)

Alexandria Database API

Basic Information

Formula
Re4Ge7
Alex-ID
agm003249587
Elements
2
Sites
44
Space group
P-4c2 (#116)
Crystal system
tetragonal
Volume
687.28
ų
Cell a
5.9938
Å
Cell b
5.9938
Å
Cell c
19.1304
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Re4Ge7
Re
16.00 · 36.4%
Ge
28.00 · 63.6%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
0.0263
eV/atom
Corrected total energy
-327.2987
eV
Raw total energy
-327.2987
eV

Electronic Structure

Indirect band gap
0.7192
eV
Direct band gap
0.7192
eV
DOS at Fermi level
-0.1566
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7_15_spg116

Decomposition

Re3Ge7 Re

Computed at

2021-12-20 17:14:48.209454

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: agm003249587).

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 agm003249587
data_agm003249587
_cell_length_a     5.99384
_cell_length_b     5.99384
_cell_length_c     19.13042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       687.28300
_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 0.00000 0.00000 0.25000 1.00000
  Re2 Re 0.00000 0.00000 0.75000 1.00000
  Re3 Re 0.00000 0.00000 0.50000 1.00000
  Re4 Re 0.00000 0.00000 0.00000 1.00000
  Re5 Re 0.50000 0.50000 0.37008 1.00000
  Re6 Re 0.50000 0.50000 0.87008 1.00000
  Re7 Re 0.50000 0.50000 0.62992 1.00000
  Re8 Re 0.50000 0.50000 0.12992 1.00000
  Re9 Re 0.50000 0.00000 0.43552 1.00000
  Re10 Re 0.50000 0.00000 0.93552 1.00000
  Re11 Re 0.00000 0.50000 0.56448 1.00000
  Re12 Re 0.00000 0.50000 0.06448 1.00000
  Re13 Re 0.50000 0.00000 0.19414 1.00000
  Re14 Re 0.50000 0.00000 0.69414 1.00000
  Re15 Re 0.00000 0.50000 0.80586 1.00000
  Re16 Re 0.00000 0.50000 0.30586 1.00000
  Ge1 Ge 0.76398 0.34755 0.46270 1.00000
  Ge2 Ge 0.23602 0.65245 0.46270 1.00000
  Ge3 Ge 0.76398 0.65245 0.96270 1.00000
  Ge4 Ge 0.23602 0.34755 0.96270 1.00000
  Ge5 Ge 0.34755 0.23602 0.53730 1.00000
  Ge6 Ge 0.65245 0.76398 0.53730 1.00000
  Ge7 Ge 0.65245 0.23602 0.03730 1.00000
  Ge8 Ge 0.34755 0.76398 0.03730 1.00000
  Ge9 Ge 0.14915 0.20410 0.38792 1.00000
  Ge10 Ge 0.85085 0.79590 0.38792 1.00000
  Ge11 Ge 0.14915 0.79590 0.88792 1.00000
  Ge12 Ge 0.85085 0.20410 0.88792 1.00000
  Ge13 Ge 0.20410 0.85085 0.61208 1.00000
  Ge14 Ge 0.79590 0.14915 0.61208 1.00000
  Ge15 Ge 0.79590 0.85085 0.11208 1.00000
  Ge16 Ge 0.20410 0.14915 0.11208 1.00000
  Ge17 Ge 0.67800 0.15238 0.31808 1.00000
  Ge18 Ge 0.32200 0.84762 0.31808 1.00000
  Ge19 Ge 0.67800 0.84762 0.81808 1.00000
  Ge20 Ge 0.32200 0.15238 0.81808 1.00000
  Ge21 Ge 0.15238 0.32200 0.68192 1.00000
  Ge22 Ge 0.84762 0.67800 0.68192 1.00000
  Ge23 Ge 0.84762 0.32200 0.18192 1.00000
  Ge24 Ge 0.15238 0.67800 0.18192 1.00000
  Ge25 Ge 0.33843 0.33843 0.25000 1.00000
  Ge26 Ge 0.66157 0.66157 0.25000 1.00000
  Ge27 Ge 0.33843 0.66157 0.75000 1.00000
  Ge28 Ge 0.66157 0.33843 0.75000 1.00000
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