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Ce3(YTh)2

Alexandria ALEX

Alex-ID: agm009809211 · Space group: C2/m (#12)

Basic Information

Formula
Ce3(YTh)2
Alex-ID
agm009809211
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
212.95
ų
Cell a
7.8404
Å
Cell b
7.8404
Å
Cell c
8.5998
Å
α angle
69.01
°
β angle
69.01
°
γ angle
25.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(YTh)2
Ce
3.00 · 42.9%
Y
2.00 · 28.6%
Th
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
0.0781
eV/atom
Corrected total energy
-45.0256
eV
Raw total energy
-45.0256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
16.6686
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A2B2C3_157_spg12

Decomposition

Y2Th Ce3Th

Computed at

2024-06-02 03:40:29.859851

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: agm009809211).

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 agm009809211
data_agm009809211
_cell_length_a     7.84037
_cell_length_b     7.84037
_cell_length_c     8.59976
_cell_angle_alpha  69.00521
_cell_angle_beta   69.00521
_cell_angle_gamma  25.66617
_cell_volume       212.94887
_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 0.50000 1.00000
  Ce2 Ce 0.71213 0.71213 0.36206 1.00000
  Ce3 Ce 0.28787 0.28787 0.63794 1.00000
  Y1 Y 0.57359 0.57359 0.78297 1.00000
  Y2 Y 0.42641 0.42641 0.21703 1.00000
  Th1 Th 0.85500 0.85500 0.92366 1.00000
  Th2 Th 0.14500 0.14500 0.07634 1.00000
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