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LaTh(MgHg2)2

Alexandria ALEX

Alex-ID: agm032305874 · Space group: R-3m (#166)

Basic Information

Formula
LaTh(MgHg2)2
Alex-ID
agm032305874
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
202.68
ų
Cell a
9.0281
Å
Cell b
9.0281
Å
Cell c
9.0281
Å
α angle
33.78
°
β angle
33.78
°
γ angle
33.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTh(MgHg2)2
La
1.00 · 12.5%
Th
1.00 · 12.5%
Mg
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3733
eV/atom
Corrected total energy
-19.9696
eV
Raw total energy
-19.9696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0483
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

LaTh(MgHg2)2

Computed at

2024-10-27 02:52:42.154357

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: agm032305874).

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 agm032305874
data_agm032305874
_cell_length_a     9.02814
_cell_length_b     9.02814
_cell_length_c     9.02814
_cell_angle_alpha  33.77843
_cell_angle_beta   33.77843
_cell_angle_gamma  33.77843
_cell_volume       202.68333
_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 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Mg1 Mg 0.75022 0.75022 0.75022 1.00000
  Mg2 Mg 0.24978 0.24978 0.24978 1.00000
  Hg1 Hg 0.37498 0.37498 0.37498 1.00000
  Hg2 Hg 0.87392 0.87392 0.87392 1.00000
  Hg3 Hg 0.12608 0.12608 0.12608 1.00000
  Hg4 Hg 0.62502 0.62502 0.62502 1.00000
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