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La6SnOs2

Alexandria ALEX

Alex-ID: agm005663135 · Space group: C2/m (#12)

Basic Information

Formula
La6SnOs2
Alex-ID
agm005663135
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.12
ų
Cell a
4.9608
Å
Cell b
6.1989
Å
Cell c
9.5292
Å
α angle
95.44
°
β angle
90.00
°
γ angle
113.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6SnOs2
La
6.00 · 66.7%
Sn
1.00 · 11.1%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1029
eV/atom
Formation energy
-0.2623
eV/atom
Corrected total energy
-58.3875
eV
Raw total energy
-58.3875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0421
eV
DOS at Fermi level
7.4107
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_761_spg12

Decomposition

La7Os3 La5Sn2Os

Computed at

2023-07-09 15:30:27.440917

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: agm005663135).

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 agm005663135
data_agm005663135
_cell_length_a     4.96076
_cell_length_b     6.19888
_cell_length_c     9.52925
_cell_angle_alpha  95.43646
_cell_angle_beta   90.00000
_cell_angle_gamma  113.58655
_cell_volume       267.11558
_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 0.09291 0.18582 0.85970 1.00000
  La2 La 0.61160 0.22319 0.17272 1.00000
  La3 La 0.38840 0.77681 0.82728 1.00000
  La4 La 0.70026 0.40053 0.60587 1.00000
  La5 La 0.29974 0.59947 0.39413 1.00000
  La6 La 0.90709 0.81418 0.14030 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Os1 Os 0.73924 0.47847 0.88340 1.00000
  Os2 Os 0.26076 0.52153 0.11660 1.00000
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