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LaNd3Hg4

Alexandria ALEX

Alex-ID: agm044400734 · Space group: P4/mmm (#123)

Basic Information

Formula
LaNd3Hg4
Alex-ID
agm044400734
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
229.52
ų
Cell a
5.4388
Å
Cell b
5.4388
Å
Cell c
7.7592
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd3Hg4
La
1.00 · 12.5%
Nd
3.00 · 37.5%
Hg
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.4476
eV/atom
Corrected total energy
-24.2689
eV
Raw total energy
-24.2689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.8129
Total magnetisation
1.7751
μB

Additional Information

Prototype ID

AB3C4_248_spg123

Decomposition

LaNdHg2 NdHg

Computed at

2024-12-19 05:50:21

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: agm044400734).

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 agm044400734
data_agm044400734
_cell_length_a     5.43880
_cell_length_b     5.43880
_cell_length_c     7.75920
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       229.52166
_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 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.00000 0.50000 0.75419 1.00000
  Hg2 Hg 0.00000 0.50000 0.24581 1.00000
  Hg3 Hg 0.50000 0.00000 0.24581 1.00000
  Hg4 Hg 0.50000 0.00000 0.75419 1.00000
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