Navigation

HEAS Data Platform · Materials Science Database

GeAsRu

Alexandria ALEX

Alex-ID: agm005687283 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
GeAsRu
Alex-ID
agm005687283
Elements
3
Sites
6
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
104.80
ų
Cell a
2.9783
Å
Cell b
5.8283
Å
Cell c
6.0372
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GeAsRu
Ge
2.00 · 33.3%
As
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1676
eV/atom
Formation energy
-0.1801
eV/atom
Corrected total energy
-38.1658
eV
Raw total energy
-38.1658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_226_spg31

Decomposition

As2Ru Ge Ge3Ru2

Computed at

2023-06-17 10:47:23.733619

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: agm005687283).

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 agm005687283
data_agm005687283
_cell_length_a     2.97832
_cell_length_b     5.82830
_cell_length_c     6.03724
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       104.79764
_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 0.00000 0.06115 0.12576 1.00000
  Ge2 Ge 0.50000 0.93885 0.62576 1.00000
  As1 As 0.00000 0.42657 0.87836 1.00000
  As2 As 0.50000 0.57343 0.37836 1.00000
  Ru1 Ru 0.50000 0.73697 0.99778 1.00000
  Ru2 Ru 0.00000 0.26303 0.49778 1.00000
Get direct link