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Nd2CuIr2

Alexandria ALEX

Alex-ID: agm003400569 · Space group: C2/c (#15)

Basic Information

Formula
Nd2CuIr2
Alex-ID
agm003400569
Elements
3
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
212.63
ų
Cell a
5.5529
Å
Cell b
5.6747
Å
Cell c
8.0426
Å
α angle
103.77
°
β angle
90.00
°
γ angle
119.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2CuIr2
Nd
4.00 · 40.0%
Cu
2.00 · 20.0%
Ir
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0302
eV/atom
Formation energy
-0.5038
eV/atom
Corrected total energy
-67.8909
eV
Raw total energy
-67.8909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0164
eV
DOS at Fermi level
5.2845
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_18_spg15

Decomposition

NdCu5 Nd2CuIr NdIr2

Computed at

2022-02-10 07:14:20.532301

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: agm003400569).

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 agm003400569
data_agm003400569
_cell_length_a     5.55294
_cell_length_b     5.67465
_cell_length_c     8.04257
_cell_angle_alpha  103.77087
_cell_angle_beta   90.00000
_cell_angle_gamma  119.29298
_cell_volume       212.63134
_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 0.50106 0.29446 0.14976 1.00000
  Nd2 Nd 0.20660 0.70554 0.35024 1.00000
  Nd3 Nd 0.49894 0.70554 0.85024 1.00000
  Nd4 Nd 0.79340 0.29446 0.64976 1.00000
  Cu1 Cu 0.85966 0.00000 0.25000 1.00000
  Cu2 Cu 0.14034 1.00000 0.75000 1.00000
  Ir1 Ir 0.72434 0.73335 0.48739 1.00000
  Ir2 Ir 0.99099 0.26665 0.01261 1.00000
  Ir3 Ir 0.27566 0.26665 0.51261 1.00000
  Ir4 Ir 0.00901 0.73335 0.98739 1.00000
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