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HEAS Data Platform · Materials Science Database

Ca2Si5Ni3

Alexandria ALEX

Alex-ID: agm003345819 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Ca2Si5Ni3
Alex-ID
agm003345819
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
308.73
ų
Cell a
5.6069
Å
Cell b
7.9704
Å
Cell c
7.9704
Å
α angle
75.37
°
β angle
69.41
°
γ angle
69.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si5Ni3
Ca
4.00 · 20.0%
Si
10.00 · 50.0%
Ni
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5867
eV/atom
Corrected total energy
-108.6760
eV
Raw total energy
-108.6760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0687
eV
DOS at Fermi level
7.9741
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_104_spg72

Decomposition

Ca2Si5Ni3

Computed at

2022-02-02 13:30:28.303544

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: agm003345819).

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 agm003345819
data_agm003345819
_cell_length_a     5.60689
_cell_length_b     7.97038
_cell_length_c     7.97038
_cell_angle_alpha  75.36713
_cell_angle_beta   69.40665
_cell_angle_gamma  69.40665
_cell_volume       308.72616
_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 0.13212 0.60490 0.13087 1.00000
  Ca2 Ca 0.63212 0.13087 0.60490 1.00000
  Ca3 Ca 0.86788 0.39510 0.86913 1.00000
  Ca4 Ca 0.36788 0.86913 0.39510 1.00000
  Si1 Si 0.39408 0.25724 0.95460 1.00000
  Si2 Si 0.89408 0.95460 0.25724 1.00000
  Si3 Si 0.60592 0.74276 0.04540 1.00000
  Si4 Si 0.10592 0.04540 0.74276 1.00000
  Si5 Si 0.48263 0.76737 0.76737 1.00000
  Si6 Si 0.51737 0.23263 0.23263 1.00000
  Si7 Si 0.75000 0.50000 0.50000 1.00000
  Si8 Si 0.25000 0.50000 0.50000 1.00000
  Si9 Si 0.01737 0.23263 0.23263 1.00000
  Si10 Si 0.98263 0.76737 0.76737 1.00000
  Ni1 Ni 0.36618 0.52099 0.74665 1.00000
  Ni2 Ni 0.86618 0.74665 0.52099 1.00000
  Ni3 Ni 0.63382 0.47901 0.25335 1.00000
  Ni4 Ni 0.13382 0.25335 0.47901 1.00000
  Ni5 Ni 0.25000 0.00000 0.00000 1.00000
  Ni6 Ni 0.75000 0.00000 0.00000 1.00000
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