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Ce3Ti

Alexandria ALEX

Alex-ID: agm010155366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce3Ti
Alex-ID
agm010155366
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
397.43
ų
Cell a
6.5283
Å
Cell b
6.5283
Å
Cell c
10.7678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Ti
Ce
12.00 · 75.0%
Ti
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1693
eV/atom
Formation energy
0.1693
eV/atom
Corrected total energy
-100.0770
eV
Raw total energy
-100.0770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.5800
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3_5920_spg194

Decomposition

Ti Ce

Computed at

2025-04-06 14:27:52

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: agm010155366).

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 agm010155366
data_agm010155366
_cell_length_a     6.52828
_cell_length_b     6.52828
_cell_length_c     10.76785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       397.42641
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.00000 1.00000
  Ce3 Ce 0.14982 0.29964 0.25000 1.00000
  Ce4 Ce 0.14982 0.85018 0.25000 1.00000
  Ce5 Ce 0.29964 0.14982 0.75000 1.00000
  Ce6 Ce 0.50000 0.00000 0.50000 1.00000
  Ce7 Ce 0.50000 0.00000 0.00000 1.00000
  Ce8 Ce 0.50000 0.50000 0.50000 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.70036 0.85018 0.25000 1.00000
  Ce11 Ce 0.85018 0.14982 0.75000 1.00000
  Ce12 Ce 0.85018 0.70036 0.75000 1.00000
  Ti1 Ti 0.00000 0.00000 0.50000 1.00000
  Ti2 Ti 0.00000 0.00000 0.00000 1.00000
  Ti3 Ti 0.33333 0.66667 0.75000 1.00000
  Ti4 Ti 0.66667 0.33333 0.25000 1.00000
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