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CdNi2

Alexandria ALEX

Alex-ID: agm005509998 · Space group: I4_1/amd (#141)

Basic Information

Formula
CdNi2
Alex-ID
agm005509998
Elements
2
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
166.23
ų
Cell a
3.7937
Å
Cell b
3.7937
Å
Cell c
11.8573
Å
α angle
99.21
°
β angle
99.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi2
Ni
8.00 · 66.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1442
eV/atom
Formation energy
0.1322
eV/atom
Corrected total energy
-48.3785
eV
Raw total energy
-48.3785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0095
eV
DOS at Fermi level
17.1882
Total magnetisation
1.4617
μB

Additional Information

Prototype ID

AB2_39_spg141

Decomposition

Cd3Ni Ni

Computed at

2023-05-15 11:58:50

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: agm005509998).

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 agm005509998
data_agm005509998
_cell_length_a     3.79372
_cell_length_b     3.79372
_cell_length_c     11.85734
_cell_angle_alpha  99.20535
_cell_angle_beta   99.20535
_cell_angle_gamma  90.00000
_cell_volume       166.22946
_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
  Ni1 Ni 0.25008 0.25008 0.50016 1.00000
  Ni2 Ni 0.74992 0.74992 0.49984 1.00000
  Ni3 Ni 0.50008 0.00008 0.00016 1.00000
  Ni4 Ni 0.99992 0.49992 0.99984 1.00000
  Ni5 Ni 0.42438 0.42438 0.84876 1.00000
  Ni6 Ni 0.57562 0.57562 0.15124 1.00000
  Ni7 Ni 0.67438 0.17438 0.34876 1.00000
  Ni8 Ni 0.82562 0.32562 0.65124 1.00000
  Cd1 Cd 0.08030 0.08030 0.16061 1.00000
  Cd2 Cd 0.91970 0.91970 0.83939 1.00000
  Cd3 Cd 0.33030 0.83030 0.66061 1.00000
  Cd4 Cd 0.16970 0.66970 0.33939 1.00000
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