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La6Sn2OsN

Alexandria ALEX

Alex-ID: agm004929324 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
La6Sn2OsN
Alex-ID
agm004929324
Elements
4
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
300.94
ų
Cell a
7.6363
Å
Cell b
7.4227
Å
Cell c
7.6101
Å
α angle
120.79
°
β angle
119.99
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sn2OsN
La
6.00 · 60.0%
Sn
2.00 · 20.0%
Os
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1393
eV/atom
Formation energy
-0.6566
eV/atom
Corrected total energy
-63.3188
eV
Raw total energy
-63.3187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1389
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

La3SnN La7Os3 La5Sn2Os Os

Computed at

2022-07-29 09:49:47.524166

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: agm004929324).

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 agm004929324
data_agm004929324
_cell_length_a     7.63629
_cell_length_b     7.42265
_cell_length_c     7.61007
_cell_angle_alpha  120.78810
_cell_angle_beta   119.99286
_cell_angle_gamma  90.15138
_cell_volume       300.94017
_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 0.70108 0.75828 0.93839 1.00000
  La2 La 0.81830 0.76274 0.51999 1.00000
  La3 La 0.29869 0.24248 0.06117 1.00000
  La4 La 0.76093 0.24173 0.94453 1.00000
  La5 La 0.18156 0.23808 0.47964 1.00000
  La6 La 0.23885 0.75904 0.05507 1.00000
  Sn1 Sn 0.75105 0.25300 0.50154 1.00000
  Sn2 Sn 0.24874 0.74781 0.49802 1.00000
  Os1 Os 0.49990 0.50039 0.99981 1.00000
  N1 N 0.99988 0.00039 0.99979 1.00000
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