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Ca(Y2Ni)2

Alexandria ALEX

Alex-ID: agm096360258 · Space group: Pm (#6)

Basic Information

Formula
Ca(Y2Ni)2
Alex-ID
agm096360258
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
187.04
ų
Cell a
4.3688
Å
Cell b
4.7256
Å
Cell c
9.0656
Å
α angle
90.00
°
β angle
87.91
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(Y2Ni)2
Ca
1.00 · 14.3%
Y
4.00 · 57.1%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1912
eV/atom
Formation energy
-0.0702
eV/atom
Corrected total energy
-39.9138
eV
Raw total energy
-39.9138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0543
eV
DOS at Fermi level
6.1737
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_21_spg44

Decomposition

Y3Ni2 Y3Ni Ca

Computed at

2025-04-10 15:44:17

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: agm096360258).

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 agm096360258
data_agm096360258
_cell_length_a     4.36879
_cell_length_b     4.72559
_cell_length_c     9.06562
_cell_angle_alpha  89.99866
_cell_angle_beta   87.91134
_cell_angle_gamma  90.01493
_cell_volume       187.03657
_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 0.66352 0.92833 0.98320 1.00000
  Y1 Y 0.18478 0.42839 0.77365 1.00000
  Y2 Y 0.13276 0.92809 0.28236 1.00000
  Y3 Y 0.68796 0.92816 0.58122 1.00000
  Y4 Y 0.61663 0.42814 0.29941 1.00000
  Ni1 Ni 0.13087 0.42901 0.09629 1.00000
  Ni2 Ni 0.08348 0.42988 0.48386 1.00000
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