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Cd2Ni

Alexandria ALEX

Alex-ID: agm003209484 · Space group: Pnma (#62)

Basic Information

Formula
Cd2Ni
Alex-ID
agm003209484
Elements
2
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
208.86
ų
Cell a
5.5343
Å
Cell b
4.4644
Å
Cell c
8.4534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ni
Cd
8.00 · 66.7%
Ni
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0956
eV/atom
Formation energy
0.0717
eV/atom
Corrected total energy
-29.6640
eV
Raw total energy
-29.6640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
7.1090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_50_spg62

Decomposition

Cd3Ni Ni

Computed at

2021-12-04 09:01:47.599236

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: agm003209484).

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 agm003209484
data_agm003209484
_cell_length_a     5.53429
_cell_length_b     4.46442
_cell_length_c     8.45339
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.86105
_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
  Cd1 Cd 0.07160 0.25000 0.20163 1.00000
  Cd2 Cd 0.17105 0.25000 0.55232 1.00000
  Cd3 Cd 0.32895 0.75000 0.05232 1.00000
  Cd4 Cd 0.42840 0.75000 0.70163 1.00000
  Cd5 Cd 0.57160 0.25000 0.29837 1.00000
  Cd6 Cd 0.67105 0.25000 0.94768 1.00000
  Cd7 Cd 0.82895 0.75000 0.44768 1.00000
  Cd8 Cd 0.92840 0.75000 0.79837 1.00000
  Ni1 Ni 0.18440 0.25000 0.87173 1.00000
  Ni2 Ni 0.31560 0.75000 0.37173 1.00000
  Ni3 Ni 0.68440 0.25000 0.62827 1.00000
  Ni4 Ni 0.81560 0.75000 0.12827 1.00000
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