Navigation

HEAS Data Platform · Materials Science Database

TlOsBr5

Alexandria ALEX

Alex-ID: agm005753088 · Space group: C2/c (#15)

Basic Information

Formula
TlOsBr5
Alex-ID
agm005753088
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
519.35
ų
Cell a
8.3229
Å
Cell b
8.3229
Å
Cell c
10.5654
Å
α angle
81.18
°
β angle
120.86
°
γ angle
122.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlOsBr5
Tl
2.00 · 14.3%
Os
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.2735
eV/atom
Corrected total energy
-47.7493
eV
Raw total energy
-47.7493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
9.3954
Total magnetisation
4.0200
μB

Additional Information

Prototype ID

ABC5_339_spg15

Decomposition

Tl2OsBr6 TlOsBr6 Os

Computed at

2023-07-13 21:20:05.991091

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: agm005753088).

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 agm005753088
data_agm005753088
_cell_length_a     8.32287
_cell_length_b     8.32287
_cell_length_c     10.56537
_cell_angle_alpha  81.18443
_cell_angle_beta   120.86385
_cell_angle_gamma  122.91031
_cell_volume       519.35302
_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
  Tl1 Tl 0.80085 0.55085 0.25000 1.00000
  Tl2 Tl 0.19915 0.44915 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.50000 0.00000 0.50000 1.00000
  Br1 Br 0.77413 0.91812 0.11616 1.00000
  Br2 Br 0.17789 0.91157 0.52208 1.00000
  Br3 Br 0.69804 0.34204 0.61616 1.00000
  Br4 Br 0.36219 0.11219 0.25000 1.00000
  Br5 Br 0.88949 0.65581 0.97792 1.00000
  Br6 Br 0.11051 0.34419 0.02208 1.00000
  Br7 Br 0.63781 0.88781 0.75000 1.00000
  Br8 Br 0.30196 0.65796 0.38384 1.00000
  Br9 Br 0.82211 0.08843 0.47792 1.00000
  Br10 Br 0.22587 0.08188 0.88384 1.00000
Get direct link