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Ca5Si5H2

Alexandria ALEX

Alex-ID: agm006357435 · Space group: C2/m (#12)

Basic Information

Formula
Ca5Si5H2
Alex-ID
agm006357435
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
242.83
ų
Cell a
6.2871
Å
Cell b
6.2871
Å
Cell c
11.3246
Å
α angle
64.40
°
β angle
64.40
°
γ angle
37.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Si5H2
Ca
5.00 · 41.7%
Si
5.00 · 41.7%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1230
eV/atom
Formation energy
-0.4076
eV/atom
Corrected total energy
-48.4958
eV
Raw total energy
-48.4958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
4.7716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_11_spg5

Decomposition

CaSi2 CaSi CaH2

Computed at

2024-02-24 05:03:39

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: agm006357435).

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 agm006357435
data_agm006357435
_cell_length_a     6.28709
_cell_length_b     6.28709
_cell_length_c     11.32458
_cell_angle_alpha  64.39709
_cell_angle_beta   64.39709
_cell_angle_gamma  37.56653
_cell_volume       242.82585
_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 0.86237 0.86237 0.85399 1.00000
  Ca2 Ca 0.36683 0.36683 0.33339 1.00000
  Ca3 Ca 0.63317 0.63317 0.66661 1.00000
  Ca4 Ca 0.13763 0.13763 0.14601 1.00000
  Ca5 Ca 0.00000 0.00000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.32124 0.32124 0.67420 1.00000
  Si3 Si 0.14116 0.14116 0.87994 1.00000
  Si4 Si 0.85884 0.85884 0.12006 1.00000
  Si5 Si 0.67876 0.67876 0.32580 1.00000
  H1 H 0.95083 0.95083 0.33359 1.00000
  H2 H 0.04917 0.04917 0.66641 1.00000
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