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Ce3(Sm2Ti)2

Alexandria ALEX

Alex-ID: agm012800536 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(Sm2Ti)2
Alex-ID
agm012800536
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.00
ų
Cell a
6.4768
Å
Cell b
6.4768
Å
Cell c
8.2028
Å
α angle
79.46
°
β angle
79.46
°
γ angle
46.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(Sm2Ti)2
Ce
3.00 · 33.3%
Sm
4.00 · 44.4%
Ti
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
0.2135
eV/atom
Corrected total energy
-50.5640
eV
Raw total energy
-50.5640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
16.5550
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

A2B3C4_297_spg2

Decomposition

Ce Sm Ti

Computed at

2024-07-14 00:58:21.691038

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: agm012800536).

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 agm012800536
data_agm012800536
_cell_length_a     6.47681
_cell_length_b     6.47681
_cell_length_c     8.20284
_cell_angle_alpha  79.46368
_cell_angle_beta   79.46368
_cell_angle_gamma  46.59788
_cell_volume       245.00126
_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 0.95573 0.95573 0.17128 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.04427 0.04427 0.82872 1.00000
  Sm1 Sm 0.66689 0.66689 0.45246 1.00000
  Sm2 Sm 0.33311 0.33311 0.54754 1.00000
  Sm3 Sm 0.25208 0.25208 0.14701 1.00000
  Sm4 Sm 0.74792 0.74792 0.85299 1.00000
  Ti1 Ti 0.45959 0.45959 0.84354 1.00000
  Ti2 Ti 0.54041 0.54041 0.15646 1.00000
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