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Cr4Ga3GeRu8

Alexandria ALEX

Alex-ID: agm047972299 · Space group: R-3m (#166)

Basic Information

Formula
Cr4Ga3GeRu8
Alex-ID
agm047972299
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
216.34
ų
Cell a
14.0771
Å
Cell b
14.0771
Å
Cell c
14.0771
Å
α angle
17.34
°
β angle
17.34
°
γ angle
17.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr4Ga3GeRu8
Cr
4.00 · 25.0%
Ga
3.00 · 18.8%
Ge
1.00 · 6.3%
Ru
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-0.2017
eV/atom
Corrected total energy
-129.6321
eV
Raw total energy
-129.6320
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3880
Total magnetisation
5.4170
μB

Additional Information

Prototype ID

AB3C4D8_104_spg166

Decomposition

Cr2GaGeRu4 CrGaRu2

Computed at

2024-12-03 02:13:07

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: agm047972299).

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 agm047972299
data_agm047972299
_cell_length_a     14.07707
_cell_length_b     14.07707
_cell_length_c     14.07707
_cell_angle_alpha  17.34425
_cell_angle_beta   17.34425
_cell_angle_gamma  17.34425
_cell_volume       216.33667
_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 0.62528 0.62528 0.62528 1.00000
  Cr2 Cr 0.37472 0.37472 0.37472 1.00000
  Cr3 Cr 0.87616 0.87616 0.87616 1.00000
  Cr4 Cr 0.12384 0.12384 0.12384 1.00000
  Ga1 Ga 0.75022 0.75022 0.75022 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ga3 Ga 0.24978 0.24978 0.24978 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.93757 0.93757 0.93757 1.00000
  Ru2 Ru 0.68755 0.68755 0.68755 1.00000
  Ru3 Ru 0.18683 0.18683 0.18683 1.00000
  Ru4 Ru 0.43807 0.43807 0.43807 1.00000
  Ru5 Ru 0.56193 0.56193 0.56193 1.00000
  Ru6 Ru 0.31245 0.31245 0.31245 1.00000
  Ru7 Ru 0.81317 0.81317 0.81317 1.00000
  Ru8 Ru 0.06243 0.06243 0.06243 1.00000
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