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Sr4TaOs

Alexandria ALEX

Alex-ID: agm005456402 · Space group: F-43m (#216)

Basic Information

Formula
Sr4TaOs
Alex-ID
agm005456402
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
185.05
ų
Cell a
6.3964
Å
Cell b
6.3964
Å
Cell c
6.3964
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4TaOs
Sr
4.00 · 66.7%
Ta
1.00 · 16.7%
Os
1.00 · 16.7%

Energy & Stability

Energy above hull
1.8639
eV/atom
Formation energy
1.7651
eV/atom
Corrected total energy
-19.2498
eV
Raw total energy
-19.2498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3443
Total magnetisation
3.5605
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Ta3Os2 Ta3Os4 Sr

Computed at

2023-03-21 23:41:36.377162

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: agm005456402).

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 agm005456402
data_agm005456402
_cell_length_a     6.39642
_cell_length_b     6.39642
_cell_length_c     6.39642
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       185.05256
_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
  Sr1 Sr 0.87666 0.37445 0.37445 1.00000
  Sr2 Sr 0.37445 0.37445 0.87666 1.00000
  Sr3 Sr 0.37445 0.87666 0.37445 1.00000
  Sr4 Sr 0.37445 0.37445 0.37445 1.00000
  Ta1 Ta 0.75000 0.75000 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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