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Ta2AlGaOs4

Alexandria ALEX

Alex-ID: agm047856060 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ta2AlGaOs4
Alex-ID
agm047856060
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
121.20
ų
Cell a
7.6380
Å
Cell b
7.6380
Å
Cell c
7.6380
Å
α angle
33.55
°
β angle
33.55
°
γ angle
33.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ta2AlGaOs4
Ta
2.00 · 25.0%
Al
1.00 · 12.5%
Ga
1.00 · 12.5%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4279
eV/atom
Corrected total energy
-78.8221
eV
Raw total energy
-78.8221
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.6994
eV
DOS at Fermi level
0.5390
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_898_spg12

Decomposition

Ta2AlGaOs4

Computed at

2025-01-17 15:50:19

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: agm047856060).

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 agm047856060
data_agm047856060
_cell_length_a     7.63795
_cell_length_b     7.63795
_cell_length_c     7.63795
_cell_angle_alpha  33.54656
_cell_angle_beta   33.54656
_cell_angle_gamma  33.54656
_cell_volume       121.20216
_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
  Ta1 Ta 0.24989 0.24989 0.24989 1.00000
  Ta2 Ta 0.75011 0.75011 0.75011 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.62586 0.62586 0.62586 1.00000
  Os2 Os 0.12413 0.12413 0.12413 1.00000
  Os3 Os 0.87587 0.87587 0.87587 1.00000
  Os4 Os 0.37414 0.37414 0.37414 1.00000
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