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Ce12Ir6N

Alexandria ALEX

Alex-ID: agm003692011 · Space group: R-3 (#148)

Basic Information

Formula
Ce12Ir6N
Alex-ID
agm003692011
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
505.75
ų
Cell a
8.0603
Å
Cell b
8.0603
Å
Cell c
8.0603
Å
α angle
98.22
°
β angle
98.22
°
γ angle
98.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce12Ir6N
Ce
12.00 · 63.2%
Ir
6.00 · 31.6%
N
1.00 · 5.3%

Energy & Stability

Energy above hull
0.1241
eV/atom
Formation energy
-0.5935
eV/atom
Corrected total energy
-143.6008
eV
Raw total energy
-143.6008
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
57.6208
Total magnetisation
9.8408
μB

Additional Information

Prototype ID

AB6C12_37_spg148

Decomposition

Ce5Ir3 Ce7Ir3 CeN

Computed at

2022-04-13 04:52:10.931444

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: agm003692011).

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 agm003692011
data_agm003692011
_cell_length_a     8.06033
_cell_length_b     8.06033
_cell_length_c     8.06033
_cell_angle_alpha  98.22497
_cell_angle_beta   98.22497
_cell_angle_gamma  98.22497
_cell_volume       505.75488
_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 0.81905 0.58653 0.41517 1.00000
  Ce2 Ce 0.41517 0.81905 0.58653 1.00000
  Ce3 Ce 0.58653 0.41517 0.81905 1.00000
  Ce4 Ce 0.18095 0.41347 0.58483 1.00000
  Ce5 Ce 0.58483 0.18095 0.41347 1.00000
  Ce6 Ce 0.41347 0.58483 0.18095 1.00000
  Ce7 Ce 0.07715 0.96481 0.30118 1.00000
  Ce8 Ce 0.03519 0.69882 0.92285 1.00000
  Ce9 Ce 0.69882 0.92285 0.03519 1.00000
  Ce10 Ce 0.92285 0.03519 0.69882 1.00000
  Ce11 Ce 0.96481 0.30118 0.07715 1.00000
  Ce12 Ce 0.30118 0.07715 0.96481 1.00000
  Ir1 Ir 0.69582 0.87421 0.37968 1.00000
  Ir2 Ir 0.62032 0.30418 0.12579 1.00000
  Ir3 Ir 0.12579 0.62032 0.30418 1.00000
  Ir4 Ir 0.30418 0.12579 0.62032 1.00000
  Ir5 Ir 0.37968 0.69582 0.87421 1.00000
  Ir6 Ir 0.87421 0.37968 0.69582 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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