Navigation

HEAS Data Platform · Materials Science Database

LaNd5Hg6

Alexandria ALEX

Alex-ID: agm006117445 · Space group: Cmmm (#65)

Basic Information

Formula
LaNd5Hg6
Alex-ID
agm006117445
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
342.56
ų
Cell a
5.4316
Å
Cell b
7.7322
Å
Cell c
8.6084
Å
α angle
90.00
°
β angle
108.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd5Hg6
Nd
5.00 · 41.7%
Hg
6.00 · 50.0%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4452
eV/atom
Corrected total energy
-36.2972
eV
Raw total energy
-36.2972
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
13.4492
Total magnetisation
2.7101
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LaNdHg2 NdHg

Computed at

2023-08-30 03:37:48.454242

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: agm006117445).

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 agm006117445
data_agm006117445
_cell_length_a     5.43159
_cell_length_b     7.73216
_cell_length_c     8.60839
_cell_angle_alpha  90.00125
_cell_angle_beta   108.64451
_cell_angle_gamma  90.00252
_cell_volume       342.56114
_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
  Nd1 Nd 0.66421 0.50000 0.33101 1.00000
  Nd2 Nd 0.33407 1.00000 0.66575 1.00000
  Nd3 Nd 0.00000 0.50000 0.00000 1.00000
  Nd4 Nd 0.66593 0.00000 0.33425 1.00000
  Nd5 Nd 0.33579 0.50000 0.66899 1.00000
  Hg1 Hg 0.83323 0.74722 0.66310 1.00000
  Hg2 Hg 0.83323 0.25278 0.66310 1.00000
  Hg3 Hg 0.50000 0.25324 0.00000 1.00000
  Hg4 Hg 0.50000 0.74676 1.00000 1.00000
  Hg5 Hg 0.16677 0.74722 0.33690 1.00000
  Hg6 Hg 0.16677 0.25278 0.33690 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link