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La3MnOs

Alexandria ALEX

Alex-ID: agm002528512 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
La3MnOs
Alex-ID
agm002528512
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
128.52
ų
Cell a
5.0465
Å
Cell b
5.0465
Å
Cell c
5.0465
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3MnOs
Mn
1.00 · 20.0%
Os
1.00 · 20.0%
La
3.00 · 60.0%

Energy & Stability

Energy above hull
0.7436
eV/atom
Formation energy
0.6128
eV/atom
Corrected total energy
-32.1178
eV
Raw total energy
-32.1178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1979
eV
DOS at Fermi level
2.0944
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

La5Os2 Mn La4Os

Computed at

2015-12-15 23:38:18

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: agm002528512).

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 agm002528512
data_agm002528512
_cell_length_a     5.04646
_cell_length_b     5.04646
_cell_length_c     5.04646
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       128.51687
_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
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
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