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La(AgHg3)2

Alexandria ALEX

Alex-ID: agm003499042 · Space group: Immm (#71)

Basic Information

Formula
La(AgHg3)2
Alex-ID
agm003499042
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
219.41
ų
Cell a
3.4572
Å
Cell b
8.6414
Å
Cell c
8.6414
Å
α angle
61.01
°
β angle
78.25
°
γ angle
78.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(AgHg3)2
La
1.00 · 11.1%
Ag
2.00 · 22.2%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1408
eV/atom
Formation energy
-0.0331
eV/atom
Corrected total energy
-13.0930
eV
Raw total energy
-13.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
3.7884
Total magnetisation
0.2855
μB

Additional Information

Prototype ID

AB2C6_636_spg71

Decomposition

LaHg3 Hg Ag

Computed at

2022-02-23 08:45:14.926194

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: agm003499042).

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 agm003499042
data_agm003499042
_cell_length_a     3.45716
_cell_length_b     8.64142
_cell_length_c     8.64142
_cell_angle_alpha  61.00657
_cell_angle_beta   78.24926
_cell_angle_gamma  78.24926
_cell_volume       219.40786
_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 1.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.14586 0.35828 0.35828 1.00000
  Ag2 Ag 0.85414 0.64171 0.64171 1.00000
  Hg1 Hg 0.32305 0.00755 0.35085 1.00000
  Hg2 Hg 0.67694 0.99246 0.64915 1.00000
  Hg3 Hg 0.67694 0.64915 0.99246 1.00000
  Hg4 Hg 0.50000 0.33283 0.66717 1.00000
  Hg5 Hg 0.50000 0.66717 0.33283 1.00000
  Hg6 Hg 0.32305 0.35085 0.00755 1.00000
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