Navigation

HEAS Data Platform · Materials Science Database

LaSb2Os

Alexandria ALEX

Alex-ID: agm002313435 · Space group: P4/nmm (#129)

Basic Information

Formula
LaSb2Os
Alex-ID
agm002313435
Elements
3
Sites
8
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
202.94
ų
Cell a
4.4757
Å
Cell b
4.4757
Å
Cell c
10.1305
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaSb2Os
Sb
4.00 · 50.0%
Os
2.00 · 25.0%
La
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.5075
eV/atom
Corrected total energy
-52.8641
eV
Raw total energy
-52.8641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
3.8782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_166_spg129

Decomposition

LaSb2 Os

Computed at

2019-01-01 10:24:27

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: agm002313435).

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 agm002313435
data_agm002313435
_cell_length_a     4.47574
_cell_length_b     4.47574
_cell_length_c     10.13046
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.93606
_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
  Sb1 Sb 0.75000 0.25000 0.50000 1.00000
  Sb2 Sb 0.25000 0.75000 0.50000 1.00000
  Sb3 Sb 0.75000 0.75000 0.85835 1.00000
  Sb4 Sb 0.25000 0.25000 0.14165 1.00000
  Os1 Os 0.75000 0.25000 0.00000 1.00000
  Os2 Os 0.25000 0.75000 0.00000 1.00000
  La1 La 0.75000 0.75000 0.24394 1.00000
  La2 La 0.25000 0.25000 0.75606 1.00000
Get direct link