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Ce3Zn3NiIr2

Alexandria ALEX

Alex-ID: agm034003761 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Ce3Zn3NiIr2
Alex-ID
agm034003761
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
174.31
ų
Cell a
7.1809
Å
Cell b
7.1809
Å
Cell c
3.9033
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Zn3NiIr2
Ce
3.00 · 33.3%
Zn
3.00 · 33.3%
Ni
1.00 · 11.1%
Ir
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5930
eV/atom
Corrected total energy
-50.4795
eV
Raw total energy
-50.4795
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.5811
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3D3_0_spg189

Decomposition

Ce3Zn3NiIr2

Computed at

2025-01-26 09:20:03

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: agm034003761).

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 agm034003761
data_agm034003761
_cell_length_a     7.18092
_cell_length_b     7.18092
_cell_length_c     3.90327
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       174.30903
_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 0.58579 0.58579 0.50000 1.00000
  Ce2 Ce 0.00000 0.41421 0.50000 1.00000
  Ce3 Ce 0.41421 0.00000 0.50000 1.00000
  Zn1 Zn 0.76854 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.76854 0.00000 1.00000
  Zn3 Zn 0.23146 0.23146 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.66667 0.33333 0.00000 1.00000
  Ir2 Ir 0.33333 0.66667 0.00000 1.00000
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