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Nd2(CuIr)5

Alexandria ALEX

Alex-ID: agm005657441 · Space group: Pmmm (#47)

Basic Information

Formula
Nd2(CuIr)5
Alex-ID
agm005657441
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
198.97
ų
Cell a
4.1116
Å
Cell b
5.3529
Å
Cell c
9.0404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2(CuIr)5
Nd
2.00 · 16.7%
Cu
5.00 · 41.7%
Ir
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.2708
eV/atom
Corrected total energy
-77.8987
eV
Raw total energy
-77.8987
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0188
eV
DOS at Fermi level
9.1653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

NdIr3 Cu NdIr2

Computed at

2023-06-18 22:18:57.334239

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: agm005657441).

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 agm005657441
data_agm005657441
_cell_length_a     4.11159
_cell_length_b     5.35294
_cell_length_c     9.04042
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       198.97124
_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 0.00000 0.50000 0.00000 1.00000
  Nd2 Nd 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.33240 1.00000
  Cu2 Cu 0.00000 0.00000 0.83463 1.00000
  Cu3 Cu 0.00000 0.00000 0.16537 1.00000
  Cu4 Cu 0.00000 0.50000 0.66760 1.00000
  Cu5 Cu 0.50000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ir2 Ir 0.50000 0.75399 0.24816 1.00000
  Ir3 Ir 0.50000 0.24601 0.75184 1.00000
  Ir4 Ir 0.50000 0.24601 0.24816 1.00000
  Ir5 Ir 0.50000 0.75399 0.75184 1.00000
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