Navigation

HEAS Data Platform · Materials Science Database

Ca4Ga2Si5

Alexandria ALEX

Alex-ID: agm005677147 · Space group: P2/m (#10)

Basic Information

Formula
Ca4Ga2Si5
Alex-ID
agm005677147
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
242.39
ų
Cell a
4.4643
Å
Cell b
6.9077
Å
Cell c
7.8681
Å
α angle
92.59
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca4Ga2Si5
Ca
4.00 · 36.4%
Ga
2.00 · 18.2%
Si
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.3730
eV/atom
Corrected total energy
-45.2853
eV
Raw total energy
-45.2853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0332
eV
DOS at Fermi level
2.8002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_25_spg10

Decomposition

CaGaSi CaSi2 CaSi

Computed at

2023-06-22 14:13:37.778208

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: agm005677147).

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 agm005677147
data_agm005677147
_cell_length_a     4.46429
_cell_length_b     6.90771
_cell_length_c     7.86808
_cell_angle_alpha  92.58984
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.38778
_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 0.26876 0.63907 1.00000
  Ca2 Ca 0.50000 0.76463 0.86891 1.00000
  Ca3 Ca 0.50000 0.73124 0.36093 1.00000
  Ca4 Ca 0.50000 0.23537 0.13109 1.00000
  Ga1 Ga 0.00000 0.91915 0.63087 1.00000
  Ga2 Ga 0.00000 0.08085 0.36913 1.00000
  Si1 Si 0.00000 0.42896 0.35219 1.00000
  Si2 Si 0.00000 0.88443 0.10741 1.00000
  Si3 Si 0.00000 0.50000 0.00000 1.00000
  Si4 Si 0.00000 0.11557 0.89259 1.00000
  Si5 Si 0.00000 0.57104 0.64781 1.00000
Get direct link