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La3Ga7Hg2

Alexandria ALEX

Alex-ID: agm025839739 · Space group: R-3m (#166)

Basic Information

Formula
La3Ga7Hg2
Alex-ID
agm025839739
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
268.55
ų
Cell a
9.8936
Å
Cell b
9.8936
Å
Cell c
9.8936
Å
α angle
33.90
°
β angle
33.90
°
γ angle
33.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ga7Hg2
La
3.00 · 25.0%
Ga
7.00 · 58.3%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1104
eV/atom
Formation energy
-0.4487
eV/atom
Corrected total energy
-42.0933
eV
Raw total energy
-42.0932
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1647
eV
DOS at Fermi level
5.5529
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

La3Ga8 LaHg3 Hg

Computed at

2025-05-16 08:18:57

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: agm025839739).

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 agm025839739
data_agm025839739
_cell_length_a     9.89361
_cell_length_b     9.89361
_cell_length_c     9.89361
_cell_angle_alpha  33.90451
_cell_angle_beta   33.90451
_cell_angle_gamma  33.90451
_cell_volume       268.55252
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.13957 0.13957 0.13957 1.00000
  La3 La 0.86043 0.86043 0.86043 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.07692 0.59292 0.59292 1.00000
  Ga3 Ga 0.59292 0.59292 0.07692 1.00000
  Ga4 Ga 0.59292 0.07692 0.59292 1.00000
  Ga5 Ga 0.92308 0.40708 0.40708 1.00000
  Ga6 Ga 0.40708 0.92308 0.40708 1.00000
  Ga7 Ga 0.40708 0.40708 0.92308 1.00000
  Hg1 Hg 0.33748 0.33748 0.33748 1.00000
  Hg2 Hg 0.66252 0.66252 0.66252 1.00000
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