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La2CeHg4

Alexandria ALEX

Alex-ID: agm003465656 · Space group: I4/mmm (#139)

Basic Information

Formula
La2CeHg4
Alex-ID
agm003465656
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
268.10
ų
Cell a
5.7624
Å
Cell b
5.7624
Å
Cell c
9.0441
Å
α angle
108.58
°
β angle
108.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CeHg4
La
2.00 · 28.6%
Ce
1.00 · 14.3%
Hg
4.00 · 57.1%

Energy & Stability

Energy above hull
0.4514
eV/atom
Formation energy
0.0371
eV/atom
Corrected total energy
-16.9730
eV
Raw total energy
-16.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7149
Total magnetisation
1.1124
μB

Additional Information

Prototype ID

AB2C4_156_spg139

Decomposition

La3Hg4 CeHg CeHg2

Computed at

2022-02-28 19:54:03.155394

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: agm003465656).

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 agm003465656
data_agm003465656
_cell_length_a     5.76236
_cell_length_b     5.76236
_cell_length_c     9.04413
_cell_angle_alpha  108.57639
_cell_angle_beta   108.57639
_cell_angle_gamma  90.00000
_cell_volume       268.10451
_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 0.60466 0.60466 0.20932 1.00000
  La2 La 0.39534 0.39534 0.79068 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.80567 0.80567 0.61134 1.00000
  Hg2 Hg 0.19433 0.19433 0.38866 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
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