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La6HgGe2Br3

Alexandria ALEX

Alex-ID: agm004594136 · Space group: C2/m (#12)

Basic Information

Formula
La6HgGe2Br3
Alex-ID
agm004594136
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.39
ų
Cell a
4.4437
Å
Cell b
8.9001
Å
Cell c
9.8795
Å
α angle
100.97
°
β angle
103.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HgGe2Br3
La
6.00 · 50.0%
Hg
1.00 · 8.3%
Ge
2.00 · 16.7%
Br
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-1.0932
eV/atom
Corrected total energy
-57.2968
eV
Raw total energy
-57.2968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_43_spg12

Decomposition

La2Hg La2GeBr LaHg La3GeBr3

Computed at

2022-06-27 10:45:32.522505

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: agm004594136).

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 agm004594136
data_agm004594136
_cell_length_a     4.44367
_cell_length_b     8.90015
_cell_length_c     9.87953
_cell_angle_alpha  100.96799
_cell_angle_beta   102.99658
_cell_angle_gamma  90.00000
_cell_volume       373.39106
_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 0.33278 0.89551 0.66555 1.00000
  La2 La 0.67236 0.56979 0.34471 1.00000
  La3 La 0.66722 0.10449 0.33445 1.00000
  La4 La 0.00749 0.25295 0.01498 1.00000
  La5 La 0.99251 0.74705 0.98502 1.00000
  La6 La 0.32764 0.43021 0.65529 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.83241 0.66464 0.66481 1.00000
  Ge2 Ge 0.16759 0.33536 0.33519 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83418 0.16732 0.66836 1.00000
  Br3 Br 0.16582 0.83268 0.33164 1.00000
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