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Ca2Si2Ni

Alexandria ALEX

Alex-ID: agm005406958 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca2Si2Ni
Alex-ID
agm005406958
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
106.92
ų
Cell a
9.0117
Å
Cell b
9.0117
Å
Cell c
9.0117
Å
α angle
157.52
°
β angle
157.52
°
γ angle
32.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Si2Ni
Ca
2.00 · 40.0%
Si
2.00 · 40.0%
Ni
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5645
eV/atom
Formation energy
-0.0066
eV/atom
Corrected total energy
-20.6670
eV
Raw total energy
-20.6670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0252
eV
DOS at Fermi level
2.6302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_572_spg139

Decomposition

Ca(SiNi)2 Ca5Si3 CaSi

Computed at

2023-03-17 21:11:47.960865

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: agm005406958).

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 agm005406958
data_agm005406958
_cell_length_a     9.01171
_cell_length_b     9.01171
_cell_length_c     9.01171
_cell_angle_alpha  157.51961
_cell_angle_beta   157.51961
_cell_angle_gamma  32.00294
_cell_volume       106.91643
_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 0.40084 0.40084 0.00000 1.00000
  Ca2 Ca 0.59916 0.59916 0.00000 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.75000 0.25000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
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