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LiCe2Hg3

Alexandria ALEX

Alex-ID: agm040076165 · Space group: Fmmm (#69)

Basic Information

Formula
LiCe2Hg3
Alex-ID
agm040076165
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
288.88
ų
Cell a
10.0867
Å
Cell b
9.3303
Å
Cell c
6.0155
Å
α angle
78.96
°
β angle
65.21
°
γ angle
35.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCe2Hg3
Li
2.00 · 16.7%
Ce
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0081
eV/atom
Formation energy
-0.2996
eV/atom
Corrected total energy
-33.3243
eV
Raw total energy
-33.3243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
24.3323
Total magnetisation
4.4068
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

CeHg LiCeHg2

Computed at

2025-02-07 09:03:49

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: agm040076165).

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 agm040076165
data_agm040076165
_cell_length_a     10.08672
_cell_length_b     9.33027
_cell_length_c     6.01545
_cell_angle_alpha  78.95888
_cell_angle_beta   65.21447
_cell_angle_gamma  35.82665
_cell_volume       288.88102
_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
  Li1 Li 0.66582 0.66582 0.33418 1.00000
  Li2 Li 0.33418 0.33418 0.66582 1.00000
  Ce1 Ce 0.25000 0.25000 0.25000 1.00000
  Ce2 Ce 0.21568 0.78432 0.78432 1.00000
  Ce3 Ce 0.75000 0.75000 0.75000 1.00000
  Ce4 Ce 0.78432 0.21568 0.21568 1.00000
  Hg1 Hg 0.81863 0.35342 0.64658 1.00000
  Hg2 Hg 0.64658 0.18137 0.81863 1.00000
  Hg3 Hg 0.18137 0.64658 0.35342 1.00000
  Hg4 Hg 0.35342 0.81863 0.18137 1.00000
  Hg5 Hg 0.17367 0.17367 0.82633 1.00000
  Hg6 Hg 0.82633 0.82633 0.17367 1.00000
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