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La6HgIr2

Alexandria ALEX

Alex-ID: agm097350342 · Space group: P1 (#1)

Basic Information

Formula
La6HgIr2
Alex-ID
agm097350342
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.77
ų
Cell a
4.1346
Å
Cell b
5.6109
Å
Cell c
12.3135
Å
α angle
89.71
°
β angle
83.42
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6HgIr2
La
6.00 · 66.7%
Hg
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1268
eV/atom
Formation energy
-0.4318
eV/atom
Corrected total energy
-51.5336
eV
Raw total energy
-51.5336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
8.9252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_6236_spg6

Decomposition

La15Hg2Ir5 La5Hg2Ir La4HgIr2

Computed at

2025-04-07 01:42:57

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: agm097350342).

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 agm097350342
data_agm097350342
_cell_length_a     4.13459
_cell_length_b     5.61086
_cell_length_c     12.31347
_cell_angle_alpha  89.70632
_cell_angle_beta   83.42124
_cell_angle_gamma  89.91892
_cell_volume       283.77049
_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 0.25055 0.93984 0.03214 1.00000
  La2 La 0.72596 0.44677 0.55113 1.00000
  La3 La 0.58939 0.94999 0.35135 1.00000
  La4 La 0.37067 0.94494 0.68793 1.00000
  La5 La 0.14927 0.45149 0.30181 1.00000
  La6 La 0.87263 0.44350 0.84881 1.00000
  Hg1 Hg 0.71464 0.43410 0.10905 1.00000
  Ir1 Ir 0.81142 0.94312 0.86567 1.00000
  Ir2 Ir 0.01547 0.94625 0.50212 1.00000
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