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La6HgRu2

Alexandria ALEX

Alex-ID: agm005662939 · Space group: C2/m (#12)

Basic Information

Formula
La6HgRu2
Alex-ID
agm005662939
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
542.38
ų
Cell a
6.5302
Å
Cell b
9.6971
Å
Cell c
9.6971
Å
α angle
66.65
°
β angle
76.82
°
γ angle
76.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HgRu2
La
12.00 · 66.7%
Hg
2.00 · 11.1%
Ru
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0574
eV/atom
Formation energy
-0.2783
eV/atom
Corrected total energy
-101.9635
eV
Raw total energy
-101.9635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
19.1439
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_776_spg12

Decomposition

La23Hg4Ru7 La7Ru3 La5HgRu2

Computed at

2023-07-09 08:16:55.965087

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: agm005662939).

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 agm005662939
data_agm005662939
_cell_length_a     6.53025
_cell_length_b     9.69713
_cell_length_c     9.69714
_cell_angle_alpha  66.65239
_cell_angle_beta   76.81625
_cell_angle_gamma  76.81625
_cell_volume       542.37675
_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 0.32911 0.67501 0.53968 1.00000
  La2 La 0.17089 0.46032 0.32499 1.00000
  La3 La 0.67089 0.32499 0.46032 1.00000
  La4 La 0.82911 0.53968 0.67501 1.00000
  La5 La 0.78508 0.94446 0.44417 1.00000
  La6 La 0.71492 0.55583 0.05554 1.00000
  La7 La 0.21492 0.05554 0.55583 1.00000
  La8 La 0.28508 0.44417 0.94446 1.00000
  La9 La 0.17025 0.82474 0.96122 1.00000
  La10 La 0.32975 0.03878 0.17526 1.00000
  La11 La 0.82975 0.17526 0.03878 1.00000
  La12 La 0.67025 0.96122 0.82474 1.00000
  Hg1 Hg 0.25000 0.25092 0.74908 1.00000
  Hg2 Hg 0.75000 0.74908 0.25092 1.00000
  Ru1 Ru 0.99981 0.74373 0.75678 1.00000
  Ru2 Ru 0.50019 0.24322 0.25627 1.00000
  Ru3 Ru 0.00019 0.25627 0.24322 1.00000
  Ru4 Ru 0.49981 0.75678 0.74373 1.00000
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