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La2HgBi

Alexandria ALEX

Alex-ID: agm005758924 · Space group: Cmcm (#63)

Basic Information

Formula
La2HgBi
Alex-ID
agm005758924
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
275.71
ų
Cell a
4.8617
Å
Cell b
4.4382
Å
Cell c
12.9690
Å
α angle
99.85
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HgBi
La
4.00 · 50.0%
Hg
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0733
eV/atom
Formation energy
-0.6912
eV/atom
Corrected total energy
-33.7229
eV
Raw total energy
-33.7229
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
6.6893
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

LaHg LaBi

Computed at

2023-07-12 04:24:34.111602

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: agm005758924).

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 agm005758924
data_agm005758924
_cell_length_a     4.86169
_cell_length_b     4.43819
_cell_length_c     12.96897
_cell_angle_alpha  99.85225
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.70561
_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 0.75000 0.68277 0.36554 1.00000
  La2 La 0.25000 0.31723 0.63446 1.00000
  La3 La 0.75000 0.93782 0.87565 1.00000
  La4 La 0.25000 0.06218 0.12435 1.00000
  Hg1 Hg 0.25000 0.45764 0.91528 1.00000
  Hg2 Hg 0.75000 0.54236 0.08472 1.00000
  Bi1 Bi 0.25000 0.18841 0.37682 1.00000
  Bi2 Bi 0.75000 0.81159 0.62318 1.00000
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