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AlGeAs2Os

Alexandria ALEX

Alex-ID: agm001558905 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
AlGeAs2Os
Alex-ID
agm001558905
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
107.04
ų
Cell a
4.8335
Å
Cell b
4.5816
Å
Cell c
4.8335
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlGeAs2Os
As
2.00 · 40.0%
Os
1.00 · 20.0%
Ge
1.00 · 20.0%
Al
1.00 · 20.0%

Energy & Stability

Energy above hull
1.8121
eV/atom
Formation energy
1.5244
eV/atom
Corrected total energy
-21.2696
eV
Raw total energy
-21.2696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5821
Total magnetisation
1.6194
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

AlAs Ge2Os As2Os

Computed at

2016-11-08 22:59:45

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: agm001558905).

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 agm001558905
data_agm001558905
_cell_length_a     4.83353
_cell_length_b     4.58164
_cell_length_c     4.83353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       107.04118
_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 0.00000 0.00000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
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