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Nd5Cd4Ir

Alexandria ALEX

Alex-ID: agm006114436 · Space group: P4/mmm (#123)

Basic Information

Formula
Nd5Cd4Ir
Alex-ID
agm006114436
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
273.47
ų
Cell a
3.7323
Å
Cell b
3.7323
Å
Cell c
19.6315
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5Cd4Ir
Nd
5.00 · 50.0%
Cd
4.00 · 40.0%
Ir
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
-0.3708
eV/atom
Corrected total energy
-40.1256
eV
Raw total energy
-40.1256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.5197
Total magnetisation
0.3614
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Nd11Cd9Ir4 Nd4CdIr NdCd2

Computed at

2023-10-10 19:42:27

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: agm006114436).

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 agm006114436
data_agm006114436
_cell_length_a     3.73231
_cell_length_b     3.73231
_cell_length_c     19.63152
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.46931
_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 0.50000 0.50000 0.08309 1.00000
  Nd2 Nd 0.50000 0.50000 0.29355 1.00000
  Nd3 Nd 0.50000 0.50000 0.50000 1.00000
  Nd4 Nd 0.50000 0.50000 0.70645 1.00000
  Nd5 Nd 0.50000 0.50000 0.91691 1.00000
  Cd1 Cd 0.00000 0.00000 0.19297 1.00000
  Cd2 Cd 0.00000 0.00000 0.39716 1.00000
  Cd3 Cd 0.00000 0.00000 0.60284 1.00000
  Cd4 Cd 0.00000 0.00000 0.80703 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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