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La(HI2)2

Alexandria ALEX

Alex-ID: agm006707486 · Space group: C2/m (#12)

Basic Information

Formula
La(HI2)2
Alex-ID
agm006707486
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.74
ų
Cell a
7.9061
Å
Cell b
7.9061
Å
Cell c
10.0615
Å
α angle
54.07
°
β angle
54.07
°
γ angle
33.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(HI2)2
La
1.00 · 14.3%
H
2.00 · 28.6%
I
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1260
eV/atom
Formation energy
-0.7811
eV/atom
Corrected total energy
-23.0753
eV
Raw total energy
-23.0753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
5.2124
Total magnetisation
1.0749
μB

Additional Information

Prototype ID

AB2C4_1163_spg87

Decomposition

H6I LaI3 I

Computed at

2024-02-23 22:15:27

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: agm006707486).

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 agm006707486
data_agm006707486
_cell_length_a     7.90613
_cell_length_b     7.90613
_cell_length_c     10.06146
_cell_angle_alpha  54.06999
_cell_angle_beta   54.06999
_cell_angle_gamma  33.71099
_cell_volume       275.73995
_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 0.00000 0.50000 1.00000
  H1 H 0.03068 0.03068 0.97996 1.00000
  H2 H 0.96932 0.96932 0.02004 1.00000
  I1 I 0.57923 0.57923 0.62516 1.00000
  I2 I 0.42077 0.42077 0.37484 1.00000
  I3 I 0.24356 0.24356 0.14934 1.00000
  I4 I 0.75644 0.75644 0.85066 1.00000
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