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CeTi3Ir2

Alexandria ALEX

Alex-ID: agm072029348 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
CeTi3Ir2
Alex-ID
agm072029348
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
116.09
ų
Cell a
5.7274
Å
Cell b
5.7274
Å
Cell c
4.0865
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeTi3Ir2
Ce
1.00 · 16.7%
Ti
3.00 · 50.0%
Ir
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2275
eV/atom
Formation energy
-0.4468
eV/atom
Corrected total energy
-50.0217
eV
Raw total energy
-50.0217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
10.1811
Total magnetisation
1.0214
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

Ce7Ir3 Ti2Ir Ce5Ir3

Computed at

2024-09-13 13:48:09.153513

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: agm072029348).

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 agm072029348
data_agm072029348
_cell_length_a     5.72744
_cell_length_b     5.72744
_cell_length_c     4.08652
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       116.09298
_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 0.50000 0.00000 0.50000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.50000 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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