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Ca6CdNi2

Alexandria ALEX

Alex-ID: agm005698292 · Space group: Immm (#71)

Basic Information

Formula
Ca6CdNi2
Alex-ID
agm005698292
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
521.33
ų
Cell a
8.7944
Å
Cell b
8.7944
Å
Cell c
8.7944
Å
α angle
105.23
°
β angle
110.77
°
γ angle
112.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca6CdNi2
Ca
12.00 · 66.7%
Cd
2.00 · 11.1%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
-0.1515
eV/atom
Corrected total energy
-51.7340
eV
Raw total energy
-51.7340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
13.9275
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB2C6_160_spg71

Decomposition

Ca2Cd Ca2Ni

Computed at

2023-07-06 13:56:38.508817

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: agm005698292).

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 agm005698292
data_agm005698292
_cell_length_a     8.79436
_cell_length_b     8.79436
_cell_length_c     8.79436
_cell_angle_alpha  105.22762
_cell_angle_beta   110.76662
_cell_angle_gamma  112.50621
_cell_volume       521.32559
_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 0.52592 0.70847 0.81745 1.00000
  Ca2 Ca 0.47408 0.29153 0.18255 1.00000
  Ca3 Ca 0.10898 0.29153 0.81745 1.00000
  Ca4 Ca 0.89102 0.70847 0.18255 1.00000
  Ca5 Ca 0.79298 0.77030 0.56328 1.00000
  Ca6 Ca 0.20702 0.22970 0.43672 1.00000
  Ca7 Ca 0.20702 0.77030 0.97732 1.00000
  Ca8 Ca 0.79298 0.22970 0.02268 1.00000
  Ca9 Ca 0.69302 0.37003 0.67702 1.00000
  Ca10 Ca 0.30698 0.62997 0.32298 1.00000
  Ca11 Ca 0.30698 0.98400 0.67702 1.00000
  Ca12 Ca 0.69302 0.01600 0.32298 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.38977 0.88977 1.00000
  Ni2 Ni 0.50000 0.61023 0.11023 1.00000
  Ni3 Ni 0.62046 1.00000 0.62046 1.00000
  Ni4 Ni 0.37954 0.00000 0.37954 1.00000
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