Navigation

HEAS Data Platform · Materials Science Database

La8HgH4

Alexandria ALEX

Alex-ID: agm097344044 · Space group: Pm (#6)

Basic Information

Formula
La8HgH4
Alex-ID
agm097344044
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
329.13
ų
Cell a
3.7869
Å
Cell b
9.8910
Å
Cell c
10.2194
Å
α angle
59.30
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8HgH4
La
8.00 · 61.5%
Hg
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1054
eV/atom
Formation energy
-0.3062
eV/atom
Corrected total energy
-56.7202
eV
Raw total energy
-56.7202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0503
eV
DOS at Fermi level
12.2982
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1881_spg6

Decomposition

La2Hg La LaH2

Computed at

2025-06-15 16:11:58

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: agm097344044).

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 agm097344044
data_agm097344044
_cell_length_a     3.78688
_cell_length_b     9.89102
_cell_length_c     10.21941
_cell_angle_alpha  59.29995
_cell_angle_beta   89.99917
_cell_angle_gamma  89.98323
_cell_volume       329.13364
_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 0.73056 0.32101 0.09605 1.00000
  La2 La 0.23066 0.64856 0.14335 1.00000
  La3 La 0.23064 0.68442 0.77286 1.00000
  La4 La 0.23173 0.03558 0.47225 1.00000
  La5 La 0.73130 0.76051 0.38878 1.00000
  La6 La 0.73125 0.34941 0.45644 1.00000
  La7 La 0.23093 0.38811 0.72282 1.00000
  La8 La 0.73024 0.00105 0.83896 1.00000
  Hg1 Hg 0.23061 0.03501 0.10009 1.00000
  H1 H 0.23023 0.84453 0.88140 1.00000
  H2 H 0.23034 0.48710 0.02912 1.00000
  H3 H 0.23101 0.55215 0.42978 1.00000
  H4 H 0.73051 0.89255 0.66811 1.00000
Get direct link