Navigation

HEAS Data Platform · Materials Science Database

CdNi2As

Alexandria ALEX

Alex-ID: agm002867486 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula
CdNi2As
Alex-ID
agm002867486
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
128.96
ų
Cell a
6.8148
Å
Cell b
6.8148
Å
Cell c
5.5616
Å
α angle
52.22
°
β angle
52.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi2As
Ni
4.00 · 50.0%
As
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3486
eV/atom
Formation energy
0.1510
eV/atom
Corrected total energy
-33.0735
eV
Raw total energy
-33.0735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Ni5As2 Ni11As8 Cd3Ni

Computed at

2016-12-30 11:40:45

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: agm002867486).

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 agm002867486
data_agm002867486
_cell_length_a     6.81478
_cell_length_b     6.81478
_cell_length_c     5.56164
_cell_angle_alpha  52.21795
_cell_angle_beta   52.21795
_cell_angle_gamma  90.00000
_cell_volume       128.96293
_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 0.57426 0.12500 0.25000 1.00000
  Ni2 Ni 0.17574 0.62500 0.25000 1.00000
  Ni3 Ni 0.37500 0.42574 0.75000 1.00000
  Ni4 Ni 0.87500 0.82426 0.75000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.25000 0.75000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.75000 0.25000 0.50000 1.00000
Get direct link