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Ca(SiH2)4

Alexandria ALEX

Alex-ID: agm098303319 · Space group: P1 (#1)

Basic Information

Formula
Ca(SiH2)4
Alex-ID
agm098303319
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
181.86
ų
Cell a
5.8797
Å
Cell b
5.6522
Å
Cell c
5.8332
Å
α angle
70.22
°
β angle
94.39
°
γ angle
92.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(SiH2)4
Ca
1.00 · 7.7%
Si
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1781
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-49.9852
eV
Raw total energy
-49.9852
eV

Electronic Structure

Indirect band gap
1.1651
eV
Direct band gap
1.2219
eV
DOS at Fermi level
-0.0059
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_899_spg1

Decomposition

SiH4 Si CaH2

Computed at

2025-04-29 23:34:04

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: agm098303319).

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 agm098303319
data_agm098303319
_cell_length_a     5.87966
_cell_length_b     5.65218
_cell_length_c     5.83316
_cell_angle_alpha  70.21515
_cell_angle_beta   94.39090
_cell_angle_gamma  92.03126
_cell_volume       181.86495
_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
  Ca1 Ca 0.59685 0.98903 0.85084 1.00000
  Si1 Si 0.12063 0.00863 0.98434 1.00000
  Si2 Si 0.93039 0.32104 0.06571 1.00000
  Si3 Si 0.82661 0.54413 0.64723 1.00000
  Si4 Si 0.95257 0.64785 0.24357 1.00000
  H1 H 0.68586 0.22208 0.12950 1.00000
  H2 H 0.29642 0.08963 0.53236 1.00000
  H3 H 0.40331 0.57569 0.85214 1.00000
  H4 H 0.68947 0.67824 0.18966 1.00000
  H5 H 0.61260 0.39771 0.60087 1.00000
  H6 H 0.37538 0.07697 0.43791 1.00000
  H7 H 0.69860 0.79060 0.59371 1.00000
  H8 H 0.31131 0.65840 0.87215 1.00000
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