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La3(Zr2Hg)2

Alexandria ALEX

Alex-ID: agm012273409 · Space group: C2/m (#12)

Basic Information

Formula
La3(Zr2Hg)2
Alex-ID
agm012273409
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.83
ų
Cell a
8.6138
Å
Cell b
8.6138
Å
Cell c
8.6408
Å
α angle
69.10
°
β angle
69.10
°
γ angle
24.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(Zr2Hg)2
La
3.00 · 33.3%
Zr
4.00 · 44.4%
Hg
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1565
eV/atom
Formation energy
-0.0571
eV/atom
Corrected total energy
-50.2108
eV
Raw total energy
-50.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
14.3512
Total magnetisation
0.6188
μB

Additional Information

Prototype ID

A2B3C4_445_spg71

Decomposition

La2Hg Zr LaHg

Computed at

2024-06-02 07:06:12.252203

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: agm012273409).

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 agm012273409
data_agm012273409
_cell_length_a     8.61381
_cell_length_b     8.61381
_cell_length_c     8.64076
_cell_angle_alpha  69.09985
_cell_angle_beta   69.09985
_cell_angle_gamma  24.32007
_cell_volume       245.82792
_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 0.60395 0.60395 0.32771 1.00000
  La2 La 0.50000 0.50000 0.00000 1.00000
  La3 La 0.39605 0.39605 0.67229 1.00000
  Zr1 Zr 0.81141 0.81141 0.04294 1.00000
  Zr2 Zr 0.18859 0.18859 0.95706 1.00000
  Zr3 Zr 0.27830 0.27830 0.34416 1.00000
  Zr4 Zr 0.72170 0.72170 0.65584 1.00000
  Hg1 Hg 0.07839 0.07839 0.66246 1.00000
  Hg2 Hg 0.92161 0.92161 0.33754 1.00000
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