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La2TbCeHg4

Alexandria ALEX

Alex-ID: agm045179963 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
La2TbCeHg4
Alex-ID
agm045179963
Elements
4
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.04
ų
Cell a
5.4294
Å
Cell b
5.4294
Å
Cell c
7.7698
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbCeHg4
La
2.00 · 25.0%
Tb
1.00 · 12.5%
Ce
1.00 · 12.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0207
eV/atom
Formation energy
-0.4005
eV/atom
Corrected total energy
-25.0691
eV
Raw total energy
-25.0691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.3773
Total magnetisation
2.4702
μB

Additional Information

Prototype ID

ABC2D4_443_spg123

Decomposition

TbCeHg4 Ce2Hg TbHg LaHg

Computed at

2025-07-01 02:47:56

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: agm045179963).

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 agm045179963
data_agm045179963
_cell_length_a     5.42938
_cell_length_b     5.42938
_cell_length_c     7.76975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.03787
_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 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.00000 0.75794 1.00000
  Hg2 Hg 0.50000 0.00000 0.24206 1.00000
  Hg3 Hg 0.00000 0.50000 0.24206 1.00000
  Hg4 Hg 0.00000 0.50000 0.75794 1.00000
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