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La3GaHg

Alexandria ALEX

Alex-ID: agm005809470 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La3GaHg
Alex-ID
agm005809470
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
300.60
ų
Cell a
5.4970
Å
Cell b
5.5221
Å
Cell c
10.2774
Å
α angle
90.00
°
β angle
74.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3GaHg
La
6.00 · 60.0%
Ga
2.00 · 20.0%
Hg
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0535
eV/atom
Formation energy
-0.3913
eV/atom
Corrected total energy
-40.2576
eV
Raw total energy
-40.2576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0099
eV
DOS at Fermi level
11.6546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4831_spg36

Decomposition

La2Hg La5Ga3 LaHg

Computed at

2023-07-03 23:31:03.590526

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: agm005809470).

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 agm005809470
data_agm005809470
_cell_length_a     5.49696
_cell_length_b     5.52210
_cell_length_c     10.27738
_cell_angle_alpha  90.00000
_cell_angle_beta   74.48862
_cell_angle_gamma  90.00000
_cell_volume       300.60482
_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 0.75585 0.25000 0.13666 1.00000
  La2 La 0.38077 0.25000 0.88682 1.00000
  La3 La 0.57023 0.25000 0.50790 1.00000
  La4 La 0.26758 0.75000 0.11318 1.00000
  La5 La 0.89250 0.75000 0.86334 1.00000
  La6 La 0.07813 0.75000 0.49210 1.00000
  Ga1 Ga 0.47493 0.75000 0.69848 1.00000
  Ga2 Ga 0.17341 0.25000 0.30152 1.00000
  Hg1 Hg 0.67229 0.75000 0.30376 1.00000
  Hg2 Hg 0.97605 0.25000 0.69624 1.00000
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