Navigation

HEAS Data Platform · Materials Science Database

LaNd6Hg5

Alexandria ALEX

Alex-ID: agm006138331 · Space group: Cmmm (#65)

Basic Information

Formula
LaNd6Hg5
Alex-ID
agm006138331
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
350.70
ų
Cell a
5.4147
Å
Cell b
7.8085
Å
Cell c
8.7251
Å
α angle
90.00
°
β angle
71.92
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd6Hg5
Nd
6.00 · 50.0%
Hg
5.00 · 41.7%
La
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0622
eV/atom
Formation energy
-0.3158
eV/atom
Corrected total energy
-39.1558
eV
Raw total energy
-39.1558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
17.2883
Total magnetisation
0.1751
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

LaNdHg2 Nd2Hg NdHg

Computed at

2023-08-30 04:58:26.801281

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: agm006138331).

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 agm006138331
data_agm006138331
_cell_length_a     5.41471
_cell_length_b     7.80854
_cell_length_c     8.72514
_cell_angle_alpha  89.99996
_cell_angle_beta   71.92308
_cell_angle_gamma  89.99987
_cell_volume       350.69865
_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 0.82493 0.75055 0.35012 1.00000
  Nd2 Nd 0.82495 0.24945 0.35012 1.00000
  Nd3 Nd 0.49998 0.27741 0.00000 1.00000
  Nd4 Nd 0.50002 0.72259 1.00000 1.00000
  Nd5 Nd 0.17505 0.75055 0.64988 1.00000
  Nd6 Nd 0.17507 0.24945 0.64988 1.00000
  Hg1 Hg 0.66832 0.50000 0.66336 1.00000
  Hg2 Hg 0.34763 0.00000 0.30474 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.65237 1.00000 0.69526 1.00000
  Hg5 Hg 0.33168 0.50000 0.33664 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
Get direct link