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La6CrOs8

Alexandria ALEX

Alex-ID: agm072124148 · Space group: Immm (#71)

Basic Information

Formula
La6CrOs8
Alex-ID
agm072124148
Elements
3
Sites
15
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
335.67
ų
Cell a
9.5499
Å
Cell b
9.5499
Å
Cell c
9.5499
Å
α angle
153.75
°
β angle
118.35
°
γ angle
68.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6CrOs8
La
6.00 · 40.0%
Cr
1.00 · 6.7%
Os
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.0386
eV/atom
Corrected total energy
-129.6057
eV
Raw total energy
-129.6057
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
12.6076
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_202_spg2

Decomposition

CrOs3 CrOs7 La7Os3

Computed at

2024-10-05 23:04:30.179995

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: agm072124148).

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 agm072124148
data_agm072124148
_cell_length_a     9.54991
_cell_length_b     9.54991
_cell_length_c     9.54991
_cell_angle_alpha  153.75473
_cell_angle_beta   118.34753
_cell_angle_gamma  68.17779
_cell_volume       335.66888
_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 0.47236 0.16675 0.30562 1.00000
  La2 La 0.80435 0.50000 0.30435 1.00000
  La3 La 0.13887 0.83325 0.30562 1.00000
  La4 La 0.52764 0.83325 0.69438 1.00000
  La5 La 0.19565 0.50000 0.69565 1.00000
  La6 La 0.86113 0.16675 0.69438 1.00000
  Cr1 Cr 0.50000 0.00000 0.50000 1.00000
  Os1 Os 0.58518 0.58518 0.00000 1.00000
  Os2 Os 0.41482 0.41482 0.00000 1.00000
  Os3 Os 0.83291 0.33291 0.50000 1.00000
  Os4 Os 0.92201 0.92201 0.00000 1.00000
  Os5 Os 0.74411 0.74411 0.00000 1.00000
  Os6 Os 0.16709 0.66709 0.50000 1.00000
  Os7 Os 0.07799 0.07799 0.00000 1.00000
  Os8 Os 0.25589 0.25589 0.00000 1.00000
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