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La8Os

Alexandria ALEX

Alex-ID: agm005501892 · Space group: I4/mmm (#139)

Basic Information

Formula
La8Os
Alex-ID
agm005501892
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
286.34
ų
Cell a
8.1265
Å
Cell b
8.1265
Å
Cell c
8.1265
Å
α angle
94.88
°
β angle
94.88
°
γ angle
146.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Os
La
8.00 · 88.9%
Os
1.00 · 11.1%

Energy & Stability

Energy above hull
0.2233
eV/atom
Formation energy
0.1445
eV/atom
Corrected total energy
-49.3492
eV
Raw total energy
-49.3492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.3999
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB8_0_spg139

Decomposition

La4Os La

Computed at

2023-03-19 13:34:35.395840

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: agm005501892).

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 agm005501892
data_agm005501892
_cell_length_a     8.12649
_cell_length_b     8.12649
_cell_length_c     8.12649
_cell_angle_alpha  94.87634
_cell_angle_beta   94.87634
_cell_angle_gamma  146.09763
_cell_volume       286.33869
_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 0.64597 0.35403 0.00000 1.00000
  La2 La 0.35403 0.64597 0.00000 1.00000
  La3 La 0.00000 0.67115 0.67115 1.00000
  La4 La 0.35403 0.35403 0.70805 1.00000
  La5 La 0.67115 0.00000 0.67115 1.00000
  La6 La 0.64597 0.64597 0.29195 1.00000
  La7 La 0.00000 0.32885 0.32885 1.00000
  La8 La 0.32885 0.00000 0.32885 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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