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Ca5Si3H

Alexandria ALEX

Alex-ID: agm006408340 · Space group: P6_3/mcm (#193)

Basic Information

Formula
Ca5Si3H
Alex-ID
agm006408340
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
421.29
ų
Cell a
8.8045
Å
Cell b
8.8045
Å
Cell c
6.2753
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca5Si3H
Ca
10.00 · 55.6%
Si
6.00 · 33.3%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1105
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-66.4875
eV
Raw total energy
-66.4875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4769
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_127_spg193

Decomposition

Ca5Si3 CaSi CaH2

Computed at

2024-04-22 11:35:36.680461

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: agm006408340).

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 agm006408340
data_agm006408340
_cell_length_a     8.80453
_cell_length_b     8.80453
_cell_length_c     6.27532
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       421.28840
_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 0.33333 0.66667 0.00000 1.00000
  Ca2 Ca 0.66667 0.33333 0.50000 1.00000
  Ca3 Ca 0.66667 0.33333 0.00000 1.00000
  Ca4 Ca 0.33333 0.66667 0.50000 1.00000
  Ca5 Ca 0.24518 0.00000 0.25000 1.00000
  Ca6 Ca 0.00000 0.24518 0.25000 1.00000
  Ca7 Ca 0.75482 0.75482 0.25000 1.00000
  Ca8 Ca 0.75482 0.00000 0.75000 1.00000
  Ca9 Ca 0.00000 0.75482 0.75000 1.00000
  Ca10 Ca 0.24518 0.24518 0.75000 1.00000
  Si1 Si 0.58698 0.00000 0.25000 1.00000
  Si2 Si 0.00000 0.58698 0.25000 1.00000
  Si3 Si 0.41302 0.41302 0.25000 1.00000
  Si4 Si 0.41302 0.00000 0.75000 1.00000
  Si5 Si 0.00000 0.41302 0.75000 1.00000
  Si6 Si 0.58698 0.58698 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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