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La2Ce2Hg3

Alexandria ALEX

Alex-ID: agm008939136 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La2Ce2Hg3
Alex-ID
agm008939136
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.54
ų
Cell a
6.2133
Å
Cell b
6.2133
Å
Cell c
8.6837
Å
α angle
91.95
°
β angle
91.95
°
γ angle
35.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Ce2Hg3
La
2.00 · 28.6%
Ce
2.00 · 28.6%
Hg
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.2937
eV/atom
Corrected total energy
-24.8610
eV
Raw total energy
-24.8610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
12.3207
Total magnetisation
1.0542
μB

Additional Information

Prototype ID

A2B2C3_98_spg12

Decomposition

Ce2Hg LaHg

Computed at

2024-07-10 06:20:12.824529

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: agm008939136).

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 agm008939136
data_agm008939136
_cell_length_a     6.21326
_cell_length_b     6.21326
_cell_length_c     8.68374
_cell_angle_alpha  91.95219
_cell_angle_beta   91.95219
_cell_angle_gamma  35.91968
_cell_volume       196.53798
_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 0.94209 0.94209 0.30565 1.00000
  La2 La 0.05791 0.05791 0.69435 1.00000
  Ce1 Ce 0.77859 0.77859 0.89523 1.00000
  Ce2 Ce 0.22141 0.22141 0.10477 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.66563 0.66563 0.40855 1.00000
  Hg3 Hg 0.33437 0.33437 0.59145 1.00000
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