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Ce4TiGa3

Alexandria ALEX

Alex-ID: agm017649568 · Space group: I4/mcm (#140)

Basic Information

Formula
Ce4TiGa3
Alex-ID
agm017649568
Elements
3
Sites
16
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
370.07
ų
Cell a
8.6651
Å
Cell b
8.6651
Å
Cell c
5.4728
Å
α angle
71.62
°
β angle
108.38
°
γ angle
95.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4TiGa3
Ce
8.00 · 50.0%
Ti
2.00 · 12.5%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0110
eV/atom
Formation energy
-0.4001
eV/atom
Corrected total energy
-87.8379
eV
Raw total energy
-87.8379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
38.4070
Total magnetisation
5.0368
μB

Additional Information

Prototype ID

AB3C4_157_spg140

Decomposition

Ti2Ga Ce2Ga CeGa

Computed at

2024-12-06 10:30:47

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: agm017649568).

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 agm017649568
data_agm017649568
_cell_length_a     8.66506
_cell_length_b     8.66506
_cell_length_c     5.47277
_cell_angle_alpha  71.62349
_cell_angle_beta   108.37651
_cell_angle_gamma  95.69800
_cell_volume       370.07352
_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 0.13673 0.32715 0.90489 1.00000
  Ce2 Ce 0.86327 0.67285 0.09511 1.00000
  Ce3 Ce 0.67285 0.86327 0.40489 1.00000
  Ce4 Ce 0.32715 0.13673 0.59511 1.00000
  Ce5 Ce 0.32718 0.86325 0.23239 1.00000
  Ce6 Ce 0.67282 0.13675 0.76761 1.00000
  Ce7 Ce 0.86325 0.32718 0.26761 1.00000
  Ce8 Ce 0.13675 0.67282 0.73239 1.00000
  Ti1 Ti 0.49988 0.49988 0.75000 1.00000
  Ti2 Ti 0.50012 0.50012 0.25000 1.00000
  Ga1 Ga 0.50003 0.79206 0.85421 1.00000
  Ga2 Ga 0.49997 0.20794 0.14579 1.00000
  Ga3 Ga 0.20794 0.49997 0.35421 1.00000
  Ga4 Ga 0.79206 0.50003 0.64579 1.00000
  Ga5 Ga 0.00018 0.00018 0.75000 1.00000
  Ga6 Ga 0.99982 0.99982 0.25000 1.00000
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