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Ce8NdIr6

Alexandria ALEX

Alex-ID: agm072548596 · Space group: P-1 (#2)

Basic Information

Formula
Ce8NdIr6
Alex-ID
agm072548596
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
373.79
ų
Cell a
7.2851
Å
Cell b
7.7580
Å
Cell c
7.5395
Å
α angle
68.54
°
β angle
74.18
°
γ angle
73.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8NdIr6
Ce
8.00 · 53.3%
Nd
1.00 · 6.7%
Ir
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0911
eV/atom
Formation energy
-0.5828
eV/atom
Corrected total energy
-114.1515
eV
Raw total energy
-114.1515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
35.3070
Total magnetisation
4.5382
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Ce5Ir3 Nd7Ir3 CeIr

Computed at

2024-10-05 18:44:58.104841

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: agm072548596).

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 agm072548596
data_agm072548596
_cell_length_a     7.28509
_cell_length_b     7.75799
_cell_length_c     7.53950
_cell_angle_alpha  68.53606
_cell_angle_beta   74.18367
_cell_angle_gamma  73.77574
_cell_volume       373.78977
_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 0.12360 0.64512 0.02510 1.00000
  Ce2 Ce 0.87640 0.35488 0.97490 1.00000
  Ce3 Ce 0.44832 0.23403 0.99580 1.00000
  Ce4 Ce 0.75727 0.51003 0.44615 1.00000
  Ce5 Ce 0.97518 0.00578 0.72183 1.00000
  Ce6 Ce 0.55168 0.76597 0.00420 1.00000
  Ce7 Ce 0.24273 0.48997 0.55385 1.00000
  Ce8 Ce 0.02482 0.99422 0.27817 1.00000
  Nd1 Nd 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.76016 0.91597 0.13118 1.00000
  Ir2 Ir 0.47681 0.59398 0.74716 1.00000
  Ir3 Ir 0.13133 0.29011 0.33769 1.00000
  Ir4 Ir 0.23984 0.08403 0.86882 1.00000
  Ir5 Ir 0.52319 0.40602 0.25284 1.00000
  Ir6 Ir 0.86867 0.70989 0.66231 1.00000
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