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La6Hg2HC

Alexandria ALEX

Alex-ID: agm004970541 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
La6Hg2HC
Alex-ID
agm004970541
Elements
4
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
547.56
ų
Cell a
7.2699
Å
Cell b
7.3141
Å
Cell c
10.2978
Å
α angle
90.00
°
β angle
89.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Hg2HC
La
12.00 · 60.0%
Hg
4.00 · 20.0%
H
2.00 · 10.0%
C
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.3477
eV/atom
Corrected total energy
-92.4542
eV
Raw total energy
-92.4542
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4950
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D6_256_spg146

Decomposition

La6Hg2HC

Computed at

2022-07-23 16:44:40.412460

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: agm004970541).

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 agm004970541
data_agm004970541
_cell_length_a     7.26989
_cell_length_b     7.31413
_cell_length_c     10.29783
_cell_angle_alpha  90.00007
_cell_angle_beta   89.86007
_cell_angle_gamma  90.00016
_cell_volume       547.56358
_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 0.24345 0.74352 0.02789 1.00000
  La2 La 0.74344 0.75646 0.52792 1.00000
  La3 La 0.75655 0.25648 0.97211 1.00000
  La4 La 0.25656 0.24354 0.47208 1.00000
  La5 La 0.25668 0.75631 0.47214 1.00000
  La6 La 0.75670 0.74370 0.97217 1.00000
  La7 La 0.74332 0.24369 0.52786 1.00000
  La8 La 0.24330 0.25630 0.02783 1.00000
  La9 La 0.94155 0.49980 0.24196 1.00000
  La10 La 0.44157 0.00021 0.74197 1.00000
  La11 La 0.05845 0.50020 0.75804 1.00000
  La12 La 0.55843 0.99979 0.25803 1.00000
  Hg1 Hg 0.00729 0.99985 0.24917 1.00000
  Hg2 Hg 0.50731 0.50015 0.74927 1.00000
  Hg3 Hg 0.99271 0.00015 0.75083 1.00000
  Hg4 Hg 0.49269 0.49985 0.25073 1.00000
  H1 H 0.50000 0.00000 0.00000 1.00000
  H2 H 0.00000 0.50000 0.50000 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  C2 C 0.00000 0.50000 0.00000 1.00000
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