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Ce5NdIr5

Alexandria ALEX

Alex-ID: agm003673840 · Space group: C2/m (#12)

Basic Information

Formula
Ce5NdIr5
Alex-ID
agm003673840
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.46
ų
Cell a
5.7298
Å
Cell b
6.9839
Å
Cell c
8.1343
Å
α angle
106.85
°
β angle
90.00
°
γ angle
114.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5NdIr5
Ce
5.00 · 45.5%
Nd
1.00 · 9.1%
Ir
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1324
eV/atom
Formation energy
-0.6193
eV/atom
Corrected total energy
-85.5590
eV
Raw total energy
-85.5590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
17.6478
Total magnetisation
1.5831
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Ce5Ir3 Nd7Ir3 CeIr

Computed at

2022-04-09 11:22:27.918283

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: agm003673840).

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 agm003673840
data_agm003673840
_cell_length_a     5.72977
_cell_length_b     6.98385
_cell_length_c     8.13428
_cell_angle_alpha  106.84712
_cell_angle_beta   90.00000
_cell_angle_gamma  114.21837
_cell_volume       281.46398
_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
  Ce1 Ce 0.66893 0.33787 0.32869 1.00000
  Ce2 Ce 0.67225 0.34449 0.84369 1.00000
  Ce3 Ce 0.00000 0.00000 0.50000 1.00000
  Ce4 Ce 0.32775 0.65551 0.15631 1.00000
  Ce5 Ce 0.33107 0.66213 0.67131 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.83488 0.66977 0.17997 1.00000
  Ir2 Ir 0.82810 0.65621 0.65177 1.00000
  Ir3 Ir 0.50000 0.00000 0.00000 1.00000
  Ir4 Ir 0.17190 0.34379 0.34823 1.00000
  Ir5 Ir 0.16512 0.33023 0.82003 1.00000
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