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HEAS Data Platform · Materials Science Database

CaSi2Ni5

Alexandria ALEX

Alex-ID: agm003475321 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
CaSi2Ni5
Alex-ID
agm003475321
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
108.77
ų
Cell a
3.5711
Å
Cell b
5.9521
Å
Cell c
5.9521
Å
α angle
67.16
°
β angle
72.54
°
γ angle
72.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaSi2Ni5
Ca
1.00 · 12.5%
Si
2.00 · 25.0%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.4858
eV/atom
Corrected total energy
-45.6541
eV
Raw total energy
-45.6541
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0575
eV
DOS at Fermi level
3.6855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

Ca5Si8Ni17 SiNi3 CaSi2Ni9

Computed at

2022-02-23 03:08:20.080041

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: agm003475321).

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 agm003475321
data_agm003475321
_cell_length_a     3.57112
_cell_length_b     5.95214
_cell_length_c     5.95214
_cell_angle_alpha  67.15590
_cell_angle_beta   72.54323
_cell_angle_gamma  72.54323
_cell_volume       108.77333
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75709 0.74291 0.74291 1.00000
  Si2 Si 0.24291 0.25709 0.25709 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.65038 0.53822 0.16103 1.00000
  Ni3 Ni 0.34962 0.46178 0.83897 1.00000
  Ni4 Ni 0.34962 0.83897 0.46178 1.00000
  Ni5 Ni 0.65038 0.16103 0.53822 1.00000
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