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CdIn2Ni

Alexandria ALEX

Alex-ID: agm005772791 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
CdIn2Ni
Alex-ID
agm005772791
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
162.91
ų
Cell a
3.9234
Å
Cell b
5.2472
Å
Cell c
8.5163
Å
α angle
90.00
°
β angle
90.00
°
γ angle
111.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdIn2Ni
Cd
2.00 · 25.0%
In
4.00 · 50.0%
Ni
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0828
eV/atom
Formation energy
-0.0054
eV/atom
Corrected total energy
-24.5368
eV
Raw total energy
-24.5368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
3.0276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_199_spg11

Decomposition

Cd4In3 In3Ni2 Cd

Computed at

2023-07-13 00:34:31.799153

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: agm005772791).

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 agm005772791
data_agm005772791
_cell_length_a     3.92344
_cell_length_b     5.24720
_cell_length_c     8.51635
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  111.69103
_cell_volume       162.91185
_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 0.94459 0.88582 0.25000 1.00000
  Cd2 Cd 0.05541 0.11418 0.75000 1.00000
  In1 In 0.35447 0.71106 0.55636 1.00000
  In2 In 0.64553 0.28894 0.44364 1.00000
  In3 In 0.35447 0.71106 0.94364 1.00000
  In4 In 0.64553 0.28894 0.05636 1.00000
  Ni1 Ni 0.76870 0.53637 0.75000 1.00000
  Ni2 Ni 0.23130 0.46363 0.25000 1.00000
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