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La3HgBr

Alexandria ALEX

Alex-ID: agm002425863 · Space group: Pm-3m (#221)

Alexandria Database API

Basic Information

Formula
La3HgBr
Alex-ID
agm002425863
Elements
3
Sites
5
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
217.52
ų
Cell a
6.0141
Å
Cell b
6.0141
Å
Cell c
6.0141
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HgBr
Hg
1.00 · 20.0%
Br
1.00 · 20.0%
La
3.00 · 60.0%

Energy & Stability

Energy above hull
0.7317
eV/atom
Formation energy
-0.0078
eV/atom
Corrected total energy
-16.8553
eV
Raw total energy
-16.8553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1766
Total magnetisation
1.6056
μB

Additional Information

Prototype ID

ABC3_0_spg221

Decomposition

La2Hg La3HgBr3 La

Computed at

2015-12-15 20:59:13

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: agm002425863).

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 agm002425863
data_agm002425863
_cell_length_a     6.01405
_cell_length_b     6.01405
_cell_length_c     6.01405
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.52141
_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
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
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