Navigation

HEAS Data Platform · Materials Science Database

La12Hg5Ir2

Alexandria ALEX

Alex-ID: agm003370963 · Space group: C2/m (#12)

Basic Information

Formula
La12Hg5Ir2
Alex-ID
agm003370963
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
627.28
ų
Cell a
8.1987
Å
Cell b
9.4866
Å
Cell c
9.5747
Å
α angle
108.79
°
β angle
90.00
°
γ angle
115.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Hg5Ir2
La
12.00 · 63.2%
Hg
5.00 · 26.3%
Ir
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1334
eV/atom
Formation energy
-0.3460
eV/atom
Corrected total energy
-85.2291
eV
Raw total energy
-85.2291
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0192
eV
DOS at Fermi level
24.1297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_73_spg12

Decomposition

La2Hg La5Hg2Ir

Computed at

2022-02-07 00:59:54.589460

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: agm003370963).

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 agm003370963
data_agm003370963
_cell_length_a     8.19868
_cell_length_b     9.48658
_cell_length_c     9.57467
_cell_angle_alpha  108.79050
_cell_angle_beta   90.00000
_cell_angle_gamma  115.60218
_cell_volume       627.27702
_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 0.93971 0.87943 0.15188 1.00000
  La2 La 0.08214 0.64957 0.81051 1.00000
  La3 La 0.56743 0.64957 0.81051 1.00000
  La4 La 0.18393 0.75052 0.43011 1.00000
  La5 La 0.56659 0.75052 0.43011 1.00000
  La6 La 0.52563 0.05126 0.82315 1.00000
  La7 La 0.47437 0.94874 0.17685 1.00000
  La8 La 0.81607 0.24948 0.56989 1.00000
  La9 La 0.43341 0.24948 0.56989 1.00000
  La10 La 0.91786 0.35043 0.18949 1.00000
  La11 La 0.43257 0.35043 0.18949 1.00000
  La12 La 0.06029 0.12057 0.84812 1.00000
  Hg1 Hg 0.22588 0.45177 0.50750 1.00000
  Hg2 Hg 0.27231 0.54462 0.05390 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 0.72769 0.45538 0.94610 1.00000
  Hg5 Hg 0.77412 0.54823 0.49250 1.00000
  Ir1 Ir 0.75674 1.00000 1.00000 1.00000
  Ir2 Ir 0.24326 0.00000 0.00000 1.00000
Get direct link