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Ce5(ThSc)3

Alexandria ALEX

Alex-ID: agm005684658 · Space group: P-62m (#189)

Basic Information

Formula
Ce5(ThSc)3
Alex-ID
agm005684658
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
355.72
ų
Cell a
5.4196
Å
Cell b
8.7057
Å
Cell c
8.7057
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5(ThSc)3
Ce
5.00 · 45.5%
Th
3.00 · 27.3%
Sc
3.00 · 27.3%

Energy & Stability

Energy above hull
0.6877
eV/atom
Formation energy
0.6769
eV/atom
Corrected total energy
-63.4850
eV
Raw total energy
-63.4850
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.7825
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

A3B3C5_100_spg189

Decomposition

Ce3Th CeTh3 Sc

Computed at

2023-06-23 01:59:58.996144

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: agm005684658).

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 agm005684658
data_agm005684658
_cell_length_a     5.41961
_cell_length_b     8.70567
_cell_length_c     8.70567
_cell_angle_alpha  120.00000
_cell_angle_beta   89.99994
_cell_angle_gamma  90.00000
_cell_volume       355.71605
_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 0.50000 0.66667 0.33333 1.00000
  Ce2 Ce 0.50000 0.33333 0.66667 1.00000
  Ce3 Ce 0.50000 0.37826 0.00000 1.00000
  Ce4 Ce 0.50000 0.62174 0.62174 1.00000
  Ce5 Ce 0.50000 0.00000 0.37826 1.00000
  Th1 Th 0.00000 0.51735 1.00000 1.00000
  Th2 Th 0.00000 1.00000 0.51735 1.00000
  Th3 Th 1.00000 0.48265 0.48265 1.00000
  Sc1 Sc 0.50000 0.76445 0.00000 1.00000
  Sc2 Sc 0.50000 0.23555 0.23555 1.00000
  Sc3 Sc 0.50000 0.00000 0.76445 1.00000
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