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La3MgOs

Alexandria ALEX

Alex-ID: agm005802579 · Space group: Fmmm (#69)

Basic Information

Formula
La3MgOs
Alex-ID
agm005802579
Elements
3
Sites
20
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
592.38
ų
Cell a
6.7881
Å
Cell b
9.8435
Å
Cell c
9.8451
Å
α angle
115.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3MgOs
La
12.00 · 60.0%
Mg
4.00 · 20.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0463
eV/atom
Formation energy
-0.1251
eV/atom
Corrected total energy
-112.9287
eV
Raw total energy
-112.9287
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0186
eV
DOS at Fermi level
18.0779
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6383_spg69

Decomposition

La23Mg4Os7 La7Os3 LaMg3

Computed at

2023-07-04 18:36:07.694591

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: agm005802579).

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 agm005802579
data_agm005802579
_cell_length_a     6.78812
_cell_length_b     9.84352
_cell_length_c     9.84515
_cell_angle_alpha  115.77813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.37733
_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 0.00007 0.20484 0.29520 1.00000
  La2 La 0.99993 0.79516 0.70480 1.00000
  La3 La 0.50007 0.29516 0.20480 1.00000
  La4 La 0.49993 0.70484 0.79520 1.00000
  La5 La 0.49976 0.31077 0.58818 1.00000
  La6 La 0.50024 0.68923 0.41182 1.00000
  La7 La 0.99976 0.18923 0.91182 1.00000
  La8 La 0.00024 0.81077 0.08818 1.00000
  La9 La 0.99975 0.41178 0.68927 1.00000
  La10 La 0.00025 0.58822 0.31073 1.00000
  La11 La 0.49975 0.08822 0.81073 1.00000
  La12 La 0.50025 0.91178 0.18927 1.00000
  Mg1 Mg 0.79386 0.00014 0.50013 1.00000
  Mg2 Mg 0.20614 0.99986 0.49987 1.00000
  Mg3 Mg 0.29386 0.49986 0.99987 1.00000
  Mg4 Mg 0.70614 0.50014 0.00013 1.00000
  Os1 Os 0.24997 0.50002 0.50002 1.00000
  Os2 Os 0.75003 0.49998 0.49998 1.00000
  Os3 Os 0.74997 0.99998 0.99998 1.00000
  Os4 Os 0.25003 0.00002 0.00002 1.00000
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