Navigation

HEAS Data Platform · Materials Science Database

LaCuHg

Alexandria ALEX

Alex-ID: agm005604235 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LaCuHg
Alex-ID
agm005604235
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
145.18
ų
Cell a
4.5811
Å
Cell b
6.1015
Å
Cell c
6.1015
Å
α angle
88.55
°
β angle
67.95
°
γ angle
67.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCuHg
La
2.00 · 33.3%
Cu
2.00 · 33.3%
Hg
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0340
eV/atom
Formation energy
-0.2910
eV/atom
Corrected total energy
-20.6428
eV
Raw total energy
-20.6428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0428
eV
DOS at Fermi level
3.5376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

LaCu5 La3Hg4 LaCu2

Computed at

2023-06-17 06:47:19.908396

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: agm005604235).

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 agm005604235
data_agm005604235
_cell_length_a     4.58107
_cell_length_b     6.10150
_cell_length_c     6.10151
_cell_angle_alpha  88.55075
_cell_angle_beta   67.95064
_cell_angle_gamma  67.95064
_cell_volume       145.17756
_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 0.74416 0.75584 0.75584 1.00000
  La2 La 0.25584 0.24416 0.24416 1.00000
  Cu1 Cu 1.00000 0.85189 0.14811 1.00000
  Cu2 Cu 0.00000 0.14811 0.85189 1.00000
  Hg1 Hg 0.50000 0.67769 0.32231 1.00000
  Hg2 Hg 0.50000 0.32231 0.67769 1.00000
Get direct link