Navigation

HEAS Data Platform · Materials Science Database

La6Hg3H

Alexandria ALEX

Alex-ID: agm003575686 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La6Hg3H
Alex-ID
agm003575686
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
600.75
ų
Cell a
6.6798
Å
Cell b
8.5587
Å
Cell c
10.5336
Å
α angle
90.00
°
β angle
86.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Hg3H
La
12.00 · 60.0%
Hg
6.00 · 30.0%
H
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1094
eV/atom
Formation energy
-0.2923
eV/atom
Corrected total energy
-73.6194
eV
Raw total energy
-73.6194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.6539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_289_spg14

Decomposition

La2HgH2 La2Hg

Computed at

2022-03-29 10:03:51.957791

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: agm003575686).

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 agm003575686
data_agm003575686
_cell_length_a     6.67983
_cell_length_b     8.55868
_cell_length_c     10.53359
_cell_angle_alpha  90.00000
_cell_angle_beta   86.01251
_cell_angle_gamma  90.00000
_cell_volume       600.75329
_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 0.63778 0.14666 0.95199 1.00000
  La2 La 0.60457 0.21281 0.56083 1.00000
  La3 La 0.65477 0.44507 0.27281 1.00000
  La4 La 0.34523 0.55493 0.72719 1.00000
  La5 La 0.39543 0.78719 0.43917 1.00000
  La6 La 0.36222 0.85334 0.04801 1.00000
  La7 La 0.13778 0.35334 0.45199 1.00000
  La8 La 0.10457 0.28719 0.06083 1.00000
  La9 La 0.15477 0.05493 0.77281 1.00000
  La10 La 0.84523 0.94507 0.22719 1.00000
  La11 La 0.89543 0.71281 0.93917 1.00000
  La12 La 0.86222 0.64666 0.54801 1.00000
  Hg1 Hg 0.59782 0.88373 0.73394 1.00000
  Hg2 Hg 0.50000 0.50000 0.00000 1.00000
  Hg3 Hg 0.40218 0.11627 0.26606 1.00000
  Hg4 Hg 0.09782 0.61627 0.23394 1.00000
  Hg5 Hg 0.00000 0.00000 0.50000 1.00000
  Hg6 Hg 0.90218 0.38373 0.76606 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
Get direct link