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La4HgAsI2

Alexandria ALEX

Alex-ID: agm004838017 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La4HgAsI2
Alex-ID
agm004838017
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
267.13
ų
Cell a
4.4384
Å
Cell b
7.9204
Å
Cell c
8.0027
Å
α angle
108.28
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4HgAsI2
La
4.00 · 50.0%
Hg
1.00 · 12.5%
As
1.00 · 12.5%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.0433
eV/atom
Corrected total energy
-36.1665
eV
Raw total energy
-36.1665
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

La3AsI3 La2Hg LaHg La2AsI

Computed at

2022-07-13 08:40:14.674438

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: agm004838017).

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 agm004838017
data_agm004838017
_cell_length_a     4.43845
_cell_length_b     7.92040
_cell_length_c     8.00275
_cell_angle_alpha  108.28457
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.12615
_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 0.50000 0.25087 0.22290 1.00000
  La2 La 0.50000 0.74913 0.77710 1.00000
  La3 La 0.00000 0.27473 0.78738 1.00000
  La4 La 0.00000 0.72527 0.21262 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  I1 I 0.50000 0.00000 0.50000 1.00000
  I2 I 0.00000 0.50000 0.50000 1.00000
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