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Ce(TiIr)2

Alexandria ALEX

Alex-ID: agm003407367 · Space group: I4/mmm (#139)

Basic Information

Formula
Ce(TiIr)2
Alex-ID
agm003407367
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
98.80
ų
Cell a
4.2682
Å
Cell b
4.2682
Å
Cell c
6.2068
Å
α angle
110.11
°
β angle
110.11
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(TiIr)2
Ce
1.00 · 20.0%
Ti
2.00 · 40.0%
Ir
2.00 · 40.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-0.7470
eV/atom
Corrected total energy
-43.1807
eV
Raw total energy
-43.1807
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
8.4222
Total magnetisation
0.8268
μB

Additional Information

Prototype ID

AB2C2_5_spg139

Decomposition

Ce2TiIr3 Ti2Ir Ce5Ir3

Computed at

2022-02-12 01:33:12.480989

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: agm003407367).

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 agm003407367
data_agm003407367
_cell_length_a     4.26817
_cell_length_b     4.26817
_cell_length_c     6.20684
_cell_angle_alpha  110.11028
_cell_angle_beta   110.11028
_cell_angle_gamma  90.00000
_cell_volume       98.80453
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.75000 0.25000 0.50000 1.00000
  Ti2 Ti 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.62235 0.62235 0.24469 1.00000
  Ir2 Ir 0.37765 0.37765 0.75531 1.00000
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