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Ge2AsOs

Alexandria ALEX

Alex-ID: agm002832736 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
Ge2AsOs
Alex-ID
agm002832736
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
184.76
ų
Cell a
5.7458
Å
Cell b
5.7458
Å
Cell c
6.9157
Å
α angle
65.45
°
β angle
65.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ge2AsOs
As
2.00 · 25.0%
Os
2.00 · 25.0%
Ge
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5568
eV/atom
Formation energy
0.4414
eV/atom
Corrected total energy
-46.6970
eV
Raw total energy
-46.6970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1680
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

As2Os Ge Ge2Os

Computed at

2016-03-18 02:25:18

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: agm002832736).

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 agm002832736
data_agm002832736
_cell_length_a     5.74577
_cell_length_b     5.74577
_cell_length_c     6.91571
_cell_angle_alpha  65.45456
_cell_angle_beta   65.45456
_cell_angle_gamma  90.00000
_cell_volume       184.76005
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Ge1 Ge 0.64779 0.12500 0.25000 1.00000
  Ge2 Ge 0.10221 0.62500 0.25000 1.00000
  Ge3 Ge 0.37500 0.35221 0.75000 1.00000
  Ge4 Ge 0.87500 0.89779 0.75000 1.00000
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