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LaCe2Os3

Alexandria ALEX

Alex-ID: agm032160095 · Space group: Fmm2 (#42)

Basic Information

Formula
LaCe2Os3
Alex-ID
agm032160095
Elements
3
Sites
6
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
134.28
ų
Cell a
7.4706
Å
Cell b
5.9836
Å
Cell c
5.6258
Å
α angle
80.04
°
β angle
52.08
°
γ angle
47.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCe2Os3
La
1.00 · 16.7%
Ce
2.00 · 33.3%
Os
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1091
eV/atom
Formation energy
-0.1096
eV/atom
Corrected total energy
-51.1418
eV
Raw total energy
-51.1418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.9977
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_193_spg42

Decomposition

Ce4Os3 La7Os3 CeOs2

Computed at

2024-09-13 13:48:32.065900

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: agm032160095).

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 agm032160095
data_agm032160095
_cell_length_a     7.47061
_cell_length_b     5.98356
_cell_length_c     5.62584
_cell_angle_alpha  80.04133
_cell_angle_beta   52.08083
_cell_angle_gamma  47.87783
_cell_volume       134.28396
_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 0.82733 0.17267 0.82733 1.00000
  Ce1 Ce 0.28990 0.03588 0.96412 1.00000
  Ce2 Ce 0.96412 0.71010 0.28990 1.00000
  Os1 Os 0.20120 0.39138 0.60862 1.00000
  Os2 Os 0.52534 0.47466 0.52534 1.00000
  Os3 Os 0.60862 0.79880 0.20120 1.00000
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