Navigation

HEAS Data Platform · Materials Science Database

La3(CuHg)2

Alexandria ALEX

Alex-ID: agm009796835 · Space group: Cmmm (#65)

Basic Information

Formula
La3(CuHg)2
Alex-ID
agm009796835
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
181.58
ų
Cell a
11.4623
Å
Cell b
11.4623
Å
Cell c
3.7630
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CuHg)2
La
3.00 · 42.9%
Cu
2.00 · 28.6%
Hg
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-0.3343
eV/atom
Corrected total energy
-26.1641
eV
Raw total energy
-26.1641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.6683
Total magnetisation
0.0149
μB

Additional Information

Prototype ID

A2B2C3_173_spg139

Decomposition

LaCu2 LaHg

Computed at

2024-07-21 06:58:23.792794

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: agm009796835).

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 agm009796835
data_agm009796835
_cell_length_a     11.46234
_cell_length_b     11.46234
_cell_length_c     3.76297
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.45233
_cell_volume       181.58054
_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 0.66876 0.33124 0.00000 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.33124 0.66876 0.00000 1.00000
  Cu1 Cu 0.77874 0.22126 0.50000 1.00000
  Cu2 Cu 0.22126 0.77874 0.50000 1.00000
  Hg1 Hg 0.91508 0.08492 0.50000 1.00000
  Hg2 Hg 0.08492 0.91508 0.50000 1.00000
Get direct link