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Ce2ZnIr3

Alexandria ALEX

Alex-ID: agm005684480 · Space group: R-3m (#166)

Basic Information

Formula
Ce2ZnIr3
Alex-ID
agm005684480
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
109.78
ų
Cell a
5.1797
Å
Cell b
5.1797
Å
Cell c
5.1797
Å
α angle
65.39
°
β angle
65.39
°
γ angle
65.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZnIr3
Ce
2.00 · 33.3%
Zn
1.00 · 16.7%
Ir
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-0.7036
eV/atom
Corrected total energy
-43.9505
eV
Raw total energy
-43.9505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0965
Total magnetisation
0.3716
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

CeZnIr CeIr2

Computed at

2023-08-25 11:32:08.966536

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: agm005684480).

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 agm005684480
data_agm005684480
_cell_length_a     5.17967
_cell_length_b     5.17967
_cell_length_c     5.17967
_cell_angle_alpha  65.38510
_cell_angle_beta   65.38510
_cell_angle_gamma  65.38510
_cell_volume       109.77929
_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 0.37636 0.37636 0.37636 1.00000
  Ce2 Ce 0.62364 0.62364 0.62364 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
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