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La2Os

Alexandria ALEX

Alex-ID: agm005453215 · Space group: I4_1/amd (#141)

Basic Information

Formula
La2Os
Alex-ID
agm005453215
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
179.80
ų
Cell a
14.8719
Å
Cell b
14.8719
Å
Cell c
14.8719
Å
α angle
166.48
°
β angle
166.48
°
γ angle
19.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Os
La
4.00 · 66.7%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1344
eV/atom
Formation energy
-0.0392
eV/atom
Corrected total energy
-42.4044
eV
Raw total energy
-42.4044
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
4.3795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

La7Os3 Os

Computed at

2023-03-22 21:36:11.419261

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: agm005453215).

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 agm005453215
data_agm005453215
_cell_length_a     14.87194
_cell_length_b     14.87194
_cell_length_c     14.87194
_cell_angle_alpha  166.47849
_cell_angle_beta   166.47849
_cell_angle_gamma  19.16722
_cell_volume       179.79911
_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 0.30975 0.80975 0.50000 1.00000
  La2 La 0.19025 0.69025 0.50000 1.00000
  La3 La 0.55975 0.55975 0.00000 1.00000
  La4 La 0.44025 0.44025 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
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