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GeRuW

Alexandria ALEX

Alex-ID: agm002068993 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
GeRuW
Alex-ID
agm002068993
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
89.79
ų
Cell a
4.4724
Å
Cell b
2.9579
Å
Cell c
6.9046
Å
α angle
90.00
°
β angle
100.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeRuW
Ge
2.00 · 33.3%
Ru
2.00 · 33.3%
W
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1948
eV/atom
Formation energy
-0.0116
eV/atom
Corrected total energy
-53.7624
eV
Raw total energy
-53.7624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1627
eV
DOS at Fermi level
3.1637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4664_spg6

Decomposition

Ru3W Ge3Ru2 W

Computed at

2021-11-08 22:46:03.694162

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: agm002068993).

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 agm002068993
data_agm002068993
_cell_length_a     4.47241
_cell_length_b     2.95790
_cell_length_c     6.90457
_cell_angle_alpha  90.00000
_cell_angle_beta   100.55492
_cell_angle_gamma  90.00000
_cell_volume       89.79469
_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
  Ge1 Ge 0.90413 0.50000 0.95559 1.00000
  Ge2 Ge 0.56166 0.00000 0.64711 1.00000
  Ru1 Ru 0.97224 0.00000 0.25681 1.00000
  Ru2 Ru 0.40089 0.00000 0.97918 1.00000
  W1 W 0.04865 0.50000 0.59693 1.00000
  W2 W 0.49538 0.50000 0.31542 1.00000
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