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Ce5Th5Sc2

Alexandria ALEX

Alex-ID: agm005654874 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Th5Sc2
Alex-ID
agm005654874
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.44
ų
Cell a
4.8719
Å
Cell b
7.6672
Å
Cell c
10.4051
Å
α angle
72.57
°
β angle
76.46
°
γ angle
71.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Th5Sc2
Ce
5.00 · 41.7%
Th
5.00 · 41.7%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0704
eV/atom
Formation energy
0.0542
eV/atom
Corrected total energy
-78.7942
eV
Raw total energy
-78.7942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
28.3502
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Ce3Th CeTh3 Sc

Computed at

2023-06-19 07:13:05.225483

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: agm005654874).

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 agm005654874
data_agm005654874
_cell_length_a     4.87189
_cell_length_b     7.66719
_cell_length_c     10.40505
_cell_angle_alpha  72.56973
_cell_angle_beta   76.46072
_cell_angle_gamma  71.47550
_cell_volume       347.43577
_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 0.50000 0.50000 1.00000
  Ce2 Ce 0.32997 0.33936 0.00071 1.00000
  Ce3 Ce 0.41417 0.92344 0.24821 1.00000
  Ce4 Ce 0.58583 0.07656 0.75179 1.00000
  Ce5 Ce 0.67003 0.66064 0.99929 1.00000
  Th1 Th 0.83868 0.82480 0.49784 1.00000
  Th2 Th 0.25177 0.74401 0.75246 1.00000
  Th3 Th 0.74823 0.25599 0.24754 1.00000
  Th4 Th 0.16132 0.17520 0.50216 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.91704 0.41353 0.75240 1.00000
  Sc2 Sc 0.08296 0.58647 0.24760 1.00000
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