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La4Os5

Alexandria ALEX

Alex-ID: agm005503429 · Space group: I4/mmm (#139)

Basic Information

Formula
La4Os5
Alex-ID
agm005503429
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
193.33
ų
Cell a
6.8906
Å
Cell b
6.8906
Å
Cell c
6.8906
Å
α angle
96.33
°
β angle
96.33
°
γ angle
141.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Os5
La
4.00 · 44.4%
Os
5.00 · 55.6%

Energy & Stability

Energy above hull
0.4430
eV/atom
Formation energy
0.3272
eV/atom
Corrected total energy
-72.9133
eV
Raw total energy
-72.9133
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_47_spg71

Decomposition

La7Os3 Os

Computed at

2023-03-19 13:29:27.496515

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: agm005503429).

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 agm005503429
data_agm005503429
_cell_length_a     6.89055
_cell_length_b     6.89055
_cell_length_c     6.89055
_cell_angle_alpha  96.33126
_cell_angle_beta   96.33126
_cell_angle_gamma  141.20995
_cell_volume       193.32559
_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 0.00000 0.69981 0.69981 1.00000
  La2 La 0.00000 0.30019 0.30019 1.00000
  La3 La 0.69981 0.00000 0.69981 1.00000
  La4 La 0.30019 0.00000 0.30019 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.64416 0.64416 0.28833 1.00000
  Os3 Os 0.35584 0.35584 0.71167 1.00000
  Os4 Os 0.64416 0.35584 0.00000 1.00000
  Os5 Os 0.35584 0.64416 0.00000 1.00000
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