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Ca4Si2H

Alexandria ALEX

Alex-ID: agm006452874 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Ca4Si2H
Alex-ID
agm006452874
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
167.62
ų
Cell a
8.8162
Å
Cell b
8.8162
Å
Cell c
8.8162
Å
α angle
150.32
°
β angle
150.32
°
γ angle
42.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Si2H
Ca
4.00 · 57.1%
Si
2.00 · 28.6%
H
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1097
eV/atom
Formation energy
-0.4083
eV/atom
Corrected total energy
-24.9520
eV
Raw total energy
-24.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.9469
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_4596_spg5

Decomposition

Ca5Si3 Ca2Si CaH2

Computed at

2024-03-02 10:21:52.560380

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: agm006452874).

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 agm006452874
data_agm006452874
_cell_length_a     8.81620
_cell_length_b     8.81620
_cell_length_c     8.81620
_cell_angle_alpha  150.31736
_cell_angle_beta   150.31736
_cell_angle_gamma  42.47575
_cell_volume       167.61916
_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 0.81789 0.81789 0.00000 1.00000
  Ca2 Ca 0.18211 0.18211 0.00000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Ca4 Ca 0.50000 0.00000 0.50000 1.00000
  Si1 Si 0.63088 0.63088 0.00000 1.00000
  Si2 Si 0.36912 0.36912 0.00000 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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