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La4InHg3

Alexandria ALEX

Alex-ID: agm017103367 · Space group: I4/mmm (#139)

Basic Information

Formula
La4InHg3
Alex-ID
agm017103367
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
242.01
ų
Cell a
8.7560
Å
Cell b
8.7560
Å
Cell c
8.7560
Å
α angle
142.96
°
β angle
142.96
°
γ angle
53.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4InHg3
La
4.00 · 50.0%
In
1.00 · 12.5%
Hg
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.4712
eV/atom
Corrected total energy
-27.3317
eV
Raw total energy
-27.3317
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
9.6619
Total magnetisation
1.5508
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

LaIn LaHg

Computed at

2024-12-31 08:55:19

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: agm017103367).

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 agm017103367
data_agm017103367
_cell_length_a     8.75596
_cell_length_b     8.75596
_cell_length_c     8.75596
_cell_angle_alpha  142.96314
_cell_angle_beta   142.96314
_cell_angle_gamma  53.38063
_cell_volume       242.00676
_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 0.37446 0.87446 0.50000 1.00000
  La2 La 0.62554 0.12554 0.50000 1.00000
  La3 La 0.12554 0.62554 0.50000 1.00000
  La4 La 0.87446 0.37446 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
  Hg2 Hg 0.24933 0.24933 0.00000 1.00000
  Hg3 Hg 0.75067 0.75067 0.00000 1.00000
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