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LaNd(AgHg2)2

Alexandria ALEX

Alex-ID: agm044563678 · Space group: R-3m (#166)

Basic Information

Formula
LaNd(AgHg2)2
Alex-ID
agm044563678
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
193.58
ų
Cell a
8.9291
Å
Cell b
8.9291
Å
Cell c
8.9291
Å
α angle
33.54
°
β angle
33.54
°
γ angle
33.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd(AgHg2)2
La
1.00 · 12.5%
Nd
1.00 · 12.5%
Ag
2.00 · 25.0%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0066
eV/atom
Formation energy
-0.3365
eV/atom
Corrected total energy
-19.5380
eV
Raw total energy
-19.5380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7890
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

La2AgHg5 NdAgHg2 La2AgHg3 Nd14Ag51

Computed at

2025-06-30 16:30:26

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: agm044563678).

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 agm044563678
data_agm044563678
_cell_length_a     8.92911
_cell_length_b     8.92911
_cell_length_c     8.92911
_cell_angle_alpha  33.54086
_cell_angle_beta   33.54086
_cell_angle_gamma  33.54086
_cell_volume       193.58408
_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
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.24982 0.24982 0.24982 1.00000
  Ag2 Ag 0.75018 0.75018 0.75018 1.00000
  Hg1 Hg 0.62354 0.62354 0.62354 1.00000
  Hg2 Hg 0.12613 0.12613 0.12613 1.00000
  Hg3 Hg 0.87387 0.87387 0.87387 1.00000
  Hg4 Hg 0.37646 0.37646 0.37646 1.00000
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