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La(SiH4)2

Alexandria ALEX

Alex-ID: agm006604284 · Space group: C2/m (#12)

Basic Information

Formula
La(SiH4)2
Alex-ID
agm006604284
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.85
ų
Cell a
4.5871
Å
Cell b
4.5836
Å
Cell c
7.4201
Å
α angle
52.77
°
β angle
52.79
°
γ angle
60.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(SiH4)2
La
1.00 · 9.1%
Si
2.00 · 18.2%
H
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1866
eV/atom
Formation energy
-0.1179
eV/atom
Corrected total energy
-42.9883
eV
Raw total energy
-42.9883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2647
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1836_spg12

Decomposition

SiH4 LaH3 Si

Computed at

2024-02-29 23:39:54.963519

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: agm006604284).

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 agm006604284
data_agm006604284
_cell_length_a     4.58708
_cell_length_b     4.58359
_cell_length_c     7.42010
_cell_angle_alpha  52.76676
_cell_angle_beta   52.79334
_cell_angle_gamma  60.30999
_cell_volume       96.84694
_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 0.00000 0.50000 1.00000
  Si1 Si 0.91709 0.41718 0.88193 1.00000
  Si2 Si 0.08291 0.58282 0.11807 1.00000
  H1 H 0.64586 0.62180 0.30364 1.00000
  H2 H 0.87815 0.85474 0.69618 1.00000
  H3 H 0.88410 0.38392 0.68848 1.00000
  H4 H 0.43352 0.93630 0.03940 1.00000
  H5 H 0.11590 0.61608 0.31152 1.00000
  H6 H 0.12185 0.14526 0.30382 1.00000
  H7 H 0.35414 0.37820 0.69636 1.00000
  H8 H 0.56648 0.06370 0.96060 1.00000
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