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Ca(Y2Ni)6

Alexandria ALEX

Alex-ID: agm006128232 · Space group: Im-3 (#204)

Basic Information

Formula
Ca(Y2Ni)6
Alex-ID
agm006128232
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
491.86
ų
Cell a
8.6130
Å
Cell b
8.6130
Å
Cell c
8.6130
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Y2Ni)6
Ca
1.00 · 5.3%
Y
12.00 · 63.2%
Ni
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0540
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-118.7273
eV
Raw total energy
-118.7273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.6411
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB6C12_0_spg204

Decomposition

Y3Ni2 Y3Ni Ca

Computed at

2023-08-25 13:46:31.073217

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: agm006128232).

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 agm006128232
data_agm006128232
_cell_length_a     8.61298
_cell_length_b     8.61298
_cell_length_c     8.61298
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       491.85593
_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 0.31336 0.12639 0.81304 1.00000
  Y2 Y 0.31336 0.50032 0.18696 1.00000
  Y3 Y 0.68664 0.49968 0.81304 1.00000
  Y4 Y 0.68664 0.87361 0.18696 1.00000
  Y5 Y 0.12639 0.81304 0.31336 1.00000
  Y6 Y 0.50032 0.18696 0.31336 1.00000
  Y7 Y 0.49968 0.81304 0.68664 1.00000
  Y8 Y 0.87361 0.18696 0.68664 1.00000
  Y9 Y 0.81304 0.31336 0.12639 1.00000
  Y10 Y 0.18696 0.31336 0.50032 1.00000
  Y11 Y 0.81304 0.68664 0.49968 1.00000
  Y12 Y 0.18696 0.68664 0.87361 1.00000
  Ni1 Ni 0.37883 0.50000 0.87883 1.00000
  Ni2 Ni 0.62117 0.50000 0.12117 1.00000
  Ni3 Ni 0.50000 0.87883 0.37883 1.00000
  Ni4 Ni 0.50000 0.12117 0.62117 1.00000
  Ni5 Ni 0.87883 0.37883 0.50000 1.00000
  Ni6 Ni 0.12117 0.62117 0.50000 1.00000
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