Navigation

HEAS Data Platform · Materials Science Database

Nd3(CdNi)2

Alexandria ALEX

Alex-ID: agm008941245 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Nd3(CdNi)2
Alex-ID
agm008941245
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
170.09
ų
Cell a
11.6223
Å
Cell b
11.6223
Å
Cell c
3.7781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
160.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3(CdNi)2
Nd
3.00 · 42.9%
Cd
2.00 · 28.6%
Ni
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-30.1970
eV
Raw total energy
-30.1970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2481
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

A2B2C3_1640_spg2

Decomposition

Nd11Cd9Ni4 Nd2CdNi2

Computed at

2024-04-07 16:33:25

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: agm008941245).

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 agm008941245
data_agm008941245
_cell_length_a     11.62231
_cell_length_b     11.62231
_cell_length_c     3.77815
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  160.53124
_cell_volume       170.09440
_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
  Nd1 Nd 0.17592 0.82408 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Nd3 Nd 0.82408 0.17592 0.00000 1.00000
  Cd1 Cd 0.41251 0.58749 0.50000 1.00000
  Cd2 Cd 0.58749 0.41251 0.50000 1.00000
  Ni1 Ni 0.28040 0.71960 0.50000 1.00000
  Ni2 Ni 0.71960 0.28040 0.50000 1.00000
Get direct link