Navigation

HEAS Data Platform · Materials Science Database

CaY2(SiNi)6

Alexandria ALEX

Alex-ID: agm020453057 · Space group: I4/mmm (#139)

Basic Information

Formula
CaY2(SiNi)6
Alex-ID
agm020453057
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
227.42
ų
Cell a
14.6904
Å
Cell b
14.6904
Å
Cell c
14.6904
Å
α angle
164.46
°
β angle
164.46
°
γ angle
22.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2(SiNi)6
Ca
1.00 · 6.7%
Y
2.00 · 13.3%
Si
6.00 · 40.0%
Ni
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.7852
eV/atom
Corrected total energy
-93.9472
eV
Raw total energy
-93.9472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
8.5261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

Ca(SiNi)2 Y(SiNi)2

Computed at

2024-12-30 02:32:49

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: agm020453057).

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 agm020453057
data_agm020453057
_cell_length_a     14.69041
_cell_length_b     14.69041
_cell_length_c     14.69041
_cell_angle_alpha  164.46314
_cell_angle_beta   164.46314
_cell_angle_gamma  22.04083
_cell_volume       227.42416
_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
  Y1 Y 0.33251 0.33251 0.00000 1.00000
  Y2 Y 0.66749 0.66749 0.00000 1.00000
  Si1 Si 0.45641 0.45641 0.00000 1.00000
  Si2 Si 0.79099 0.79099 0.00000 1.00000
  Si3 Si 0.12534 0.12534 0.00000 1.00000
  Si4 Si 0.87466 0.87466 0.00000 1.00000
  Si5 Si 0.20901 0.20901 0.00000 1.00000
  Si6 Si 0.54359 0.54359 0.00000 1.00000
  Ni1 Ni 0.91571 0.41571 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ni3 Ni 0.58429 0.08429 0.50000 1.00000
  Ni4 Ni 0.41571 0.91571 0.50000 1.00000
  Ni5 Ni 0.75000 0.25000 0.50000 1.00000
  Ni6 Ni 0.08429 0.58429 0.50000 1.00000
Get direct link