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Ca3Si5

Alexandria ALEX

Alex-ID: agm005496914 · Space group: Cmmm (#65)

Basic Information

Formula
Ca3Si5
Alex-ID
agm005496914
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
159.81
ų
Cell a
6.1275
Å
Cell b
6.1275
Å
Cell c
4.2569
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Si5
Ca
3.00 · 37.5%
Si
5.00 · 62.5%

Energy & Stability

Energy above hull
0.3876
eV/atom
Formation energy
-0.0355
eV/atom
Corrected total energy
-33.4054
eV
Raw total energy
-33.4054
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0276
eV
DOS at Fermi level
4.9637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

CaSi2 CaSi

Computed at

2023-03-19 04:14:00.413699

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: agm005496914).

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 agm005496914
data_agm005496914
_cell_length_a     6.12751
_cell_length_b     6.12751
_cell_length_c     4.25689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.92773
_cell_volume       159.81026
_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 0.50000 0.50000 0.00000 1.00000
  Ca2 Ca 0.77153 0.77153 0.50000 1.00000
  Ca3 Ca 0.22847 0.22847 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.74749 0.25251 0.50000 1.00000
  Si5 Si 0.25251 0.74749 0.50000 1.00000
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