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In2SnOsBr

Alexandria ALEX

Alex-ID: agm001668096 · Space group: P4/mmm (#123)

Basic Information

Formula
In2SnOsBr
Alex-ID
agm001668096
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
141.35
ų
Cell a
5.2587
Å
Cell b
5.2587
Å
Cell c
5.1115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2SnOsBr
Os
1.00 · 20.0%
Sn
1.00 · 20.0%
Br
1.00 · 20.0%
In
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
-0.0899
eV/atom
Corrected total energy
-22.8944
eV
Raw total energy
-22.8944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

InBr In Os Sn

Computed at

2020-03-19 05:00:08

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: agm001668096).

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 agm001668096
data_agm001668096
_cell_length_a     5.25867
_cell_length_b     5.25867
_cell_length_c     5.11155
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       141.35257
_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
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
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