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CeNdIr

Alexandria ALEX

Alex-ID: agm005652027 · Space group: P-62m (#189)

Basic Information

Formula
CeNdIr
Alex-ID
agm005652027
Elements
3
Sites
18
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
458.19
ų
Cell a
7.4067
Å
Cell b
8.8404
Å
Cell c
8.8404
Å
α angle
66.02
°
β angle
65.23
°
γ angle
65.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNdIr
Ce
6.00 · 33.3%
Nd
6.00 · 33.3%
Ir
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.5378
eV/atom
Corrected total energy
-127.0843
eV
Raw total energy
-127.0843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
30.9790
Total magnetisation
1.6799
μB

Additional Information

Prototype ID

ABC_7266_spg189

Decomposition

Ce5Ir3 Nd7Ir3 Ce7Ir3

Computed at

2023-06-17 04:49:49.932608

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: agm005652027).

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 agm005652027
data_agm005652027
_cell_length_a     7.40671
_cell_length_b     8.84042
_cell_length_c     8.84042
_cell_angle_alpha  66.02490
_cell_angle_beta   65.23409
_cell_angle_gamma  65.23409
_cell_volume       458.18528
_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 0.01028 0.00000 1.00000 1.00000
  Ce2 Ce 0.01028 0.50000 0.50000 1.00000
  Ce3 Ce 0.75346 0.37160 0.37138 1.00000
  Ce4 Ce 0.49644 0.62840 0.62862 1.00000
  Ce5 Ce 0.49644 0.12862 0.12840 1.00000
  Ce6 Ce 0.75346 0.87138 0.87160 1.00000
  Nd1 Nd 0.16829 0.04248 0.54248 1.00000
  Nd2 Nd 0.75325 0.95752 0.45752 1.00000
  Nd3 Nd 0.33864 0.75006 0.25006 1.00000
  Nd4 Nd 0.33876 0.24994 0.74994 1.00000
  Nd5 Nd 0.75328 0.45734 0.95734 1.00000
  Nd6 Nd 0.16795 0.54266 0.04266 1.00000
  Ir1 Ir 0.75351 0.24969 0.74969 1.00000
  Ir2 Ir 0.75288 0.75031 0.25031 1.00000
  Ir3 Ir 0.08658 0.16654 0.16663 1.00000
  Ir4 Ir 0.41975 0.83346 0.83337 1.00000
  Ir5 Ir 0.41975 0.33337 0.33346 1.00000
  Ir6 Ir 0.08658 0.66663 0.66654 1.00000
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