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Ce2Er3Ti2

Alexandria ALEX

Alex-ID: agm009092932 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Er3Ti2
Alex-ID
agm009092932
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
178.62
ų
Cell a
3.3179
Å
Cell b
8.6118
Å
Cell c
8.7371
Å
α angle
129.05
°
β angle
79.33
°
γ angle
112.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Er3Ti2
Ce
2.00 · 28.6%
Er
3.00 · 42.9%
Ti
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1853
eV/atom
Formation energy
0.1853
eV/atom
Corrected total energy
-40.0492
eV
Raw total energy
-40.0492
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.9590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_34_spg12

Decomposition

Ce Er Ti

Computed at

2024-06-02 01:03:44.758860

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: agm009092932).

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 agm009092932
data_agm009092932
_cell_length_a     3.31792
_cell_length_b     8.61177
_cell_length_c     8.73706
_cell_angle_alpha  129.05120
_cell_angle_beta   79.32750
_cell_angle_gamma  112.46734
_cell_volume       178.61754
_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 0.56730 0.28319 0.43263 1.00000
  Ce2 Ce 0.43270 0.71681 0.56737 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Er2 Er 0.12977 0.55561 0.85715 1.00000
  Er3 Er 0.87023 0.44439 0.14285 1.00000
  Ti1 Ti 0.27907 0.11670 0.67742 1.00000
  Ti2 Ti 0.72093 0.88330 0.32258 1.00000
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