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La4TaOs

Alexandria ALEX

Alex-ID: agm005481258 · Space group: F-43m (#216)

Alexandria Database API

Basic Information

Formula
La4TaOs
Alex-ID
agm005481258
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
161.87
ų
Cell a
6.1173
Å
Cell b
6.1173
Å
Cell c
6.1173
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4TaOs
La
4.00 · 66.7%
Ta
1.00 · 16.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
1.3574
eV/atom
Formation energy
1.2052
eV/atom
Corrected total energy
-35.5608
eV
Raw total energy
-35.5608
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4847
Total magnetisation
-1.8917
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta3Os La La4Os

Computed at

2023-03-21 08:55:38.042297

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: agm005481258).

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 agm005481258
data_agm005481258
_cell_length_a     6.11727
_cell_length_b     6.11727
_cell_length_c     6.11727
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       161.86708
_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
  La1 La 0.37592 0.87224 0.37592 1.00000
  La2 La 0.87224 0.37592 0.37592 1.00000
  La3 La 0.37592 0.37592 0.87224 1.00000
  La4 La 0.37592 0.37592 0.37592 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
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