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ZrAl2GeRu4

Alexandria ALEX

Alex-ID: agm040108063 · Space group: R-3m (#166)

Basic Information

Formula
ZrAl2GeRu4
Alex-ID
agm040108063
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.56
ų
Cell a
7.4989
Å
Cell b
7.4989
Å
Cell c
7.4989
Å
α angle
34.00
°
β angle
34.00
°
γ angle
34.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrAl2GeRu4
Zr
1.00 · 12.5%
Al
2.00 · 25.0%
Ge
1.00 · 12.5%
Ru
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-0.6063
eV/atom
Corrected total energy
-62.6104
eV
Raw total energy
-62.6104
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0533
eV
DOS at Fermi level
5.3645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Zr2AlRu3 ZrGeRu2 Al7GeRu8

Computed at

2024-12-25 16:04:22

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: agm040108063).

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 agm040108063
data_agm040108063
_cell_length_a     7.49891
_cell_length_b     7.49891
_cell_length_c     7.49891
_cell_angle_alpha  34.00310
_cell_angle_beta   34.00310
_cell_angle_gamma  34.00310
_cell_volume       117.55781
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.25192 0.25192 0.25192 1.00000
  Al2 Al 0.74808 0.74808 0.74808 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.62003 0.62003 0.62003 1.00000
  Ru2 Ru 0.12961 0.12961 0.12961 1.00000
  Ru3 Ru 0.87039 0.87039 0.87039 1.00000
  Ru4 Ru 0.37997 0.37997 0.37997 1.00000
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