Navigation

HEAS Data Platform · Materials Science Database

LaCu3Os2

Alexandria ALEX

Alex-ID: agm032199157 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
LaCu3Os2
Alex-ID
agm032199157
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
100.83
ų
Cell a
5.2930
Å
Cell b
5.2930
Å
Cell c
4.2878
Å
α angle
90.00
°
β angle
90.00
°
γ angle
122.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu3Os2
La
1.00 · 16.7%
Cu
3.00 · 50.0%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1272
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-39.6591
eV
Raw total energy
-39.6591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0150
eV
DOS at Fermi level
3.5388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

LaCu5 LaCu2 Os

Computed at

2024-09-13 13:17:41.758589

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: agm032199157).

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 agm032199157
data_agm032199157
_cell_length_a     5.29303
_cell_length_b     5.29303
_cell_length_c     4.28783
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  122.92490
_cell_volume       100.83410
_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 0.00000 0.00000 1.00000
  Cu1 Cu 0.67643 0.32357 0.00000 1.00000
  Cu2 Cu 0.32357 0.67643 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
  Os1 Os 0.50000 0.00000 0.50000 1.00000
  Os2 Os 0.00000 0.50000 0.50000 1.00000
Get direct link