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La5InHg3

Alexandria ALEX

Alex-ID: agm003568055 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
La5InHg3
Alex-ID
agm003568055
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
560.55
ų
Cell a
6.9193
Å
Cell b
9.6705
Å
Cell c
9.6725
Å
α angle
119.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5InHg3
La
10.00 · 55.6%
In
2.00 · 11.1%
Hg
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0641
eV/atom
Formation energy
-0.3735
eV/atom
Corrected total energy
-63.7025
eV
Raw total energy
-63.7025
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0260
eV
DOS at Fermi level
20.1715
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

La5In3 La3In LaHg

Computed at

2022-03-24 23:02:52.985723

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: agm003568055).

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 agm003568055
data_agm003568055
_cell_length_a     6.91930
_cell_length_b     9.67050
_cell_length_c     9.67251
_cell_angle_alpha  119.99311
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       560.54626
_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 0.00000 0.66675 0.33349 1.00000
  La2 La 0.50000 0.33325 0.66651 1.00000
  La3 La 0.00000 0.33325 0.66651 1.00000
  La4 La 0.50000 0.66675 0.33349 1.00000
  La5 La 0.75000 0.70614 0.70620 1.00000
  La6 La 0.75000 0.99994 0.29380 1.00000
  La7 La 0.75000 0.29393 0.00000 1.00000
  La8 La 0.25000 0.29386 0.29380 1.00000
  La9 La 0.25000 0.00006 0.70620 1.00000
  La10 La 0.25000 0.70607 1.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  Hg1 Hg 0.75000 0.36946 0.36942 1.00000
  Hg2 Hg 0.75000 0.00004 0.63058 1.00000
  Hg3 Hg 0.75000 0.63058 1.00000 1.00000
  Hg4 Hg 0.25000 0.63054 0.63058 1.00000
  Hg5 Hg 0.25000 0.99996 0.36942 1.00000
  Hg6 Hg 0.25000 0.36942 0.00000 1.00000
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