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La6HgOs2Br3

Alexandria ALEX

Alex-ID: agm004597752 · Space group: C2/m (#12)

Basic Information

Formula
La6HgOs2Br3
Alex-ID
agm004597752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
382.28
ų
Cell a
4.2299
Å
Cell b
9.4615
Å
Cell c
10.2720
Å
α angle
107.74
°
β angle
101.88
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HgOs2Br3
La
6.00 · 50.0%
Hg
1.00 · 8.3%
Os
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.8701
eV/atom
Corrected total energy
-67.8453
eV
Raw total energy
-67.8453
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La2Os2Br La5Hg2Os La5HgOs2 La3OsBr3

Computed at

2022-06-26 11:44:44.246767

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: agm004597752).

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 agm004597752
data_agm004597752
_cell_length_a     4.22990
_cell_length_b     9.46149
_cell_length_c     10.27204
_cell_angle_alpha  107.74481
_cell_angle_beta   101.88183
_cell_angle_gamma  90.00000
_cell_volume       382.28195
_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 0.33437 0.86515 0.66875 1.00000
  La2 La 0.68183 0.56145 0.36366 1.00000
  La3 La 0.66563 0.13485 0.33125 1.00000
  La4 La 0.02709 0.26111 0.05417 1.00000
  La5 La 0.97291 0.73889 0.94583 1.00000
  La6 La 0.31817 0.43855 0.63634 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Os1 Os 0.83312 0.66005 0.66624 1.00000
  Os2 Os 0.16688 0.33995 0.33376 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83343 0.16293 0.66685 1.00000
  Br3 Br 0.16657 0.83707 0.33315 1.00000
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