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Ce3ThSc6

Alexandria ALEX

Alex-ID: agm006019282 · Space group: P1 (#1)

Basic Information

Formula
Ce3ThSc6
Alex-ID
agm006019282
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
260.98
ų
Cell a
9.3745
Å
Cell b
9.3799
Å
Cell c
6.3428
Å
α angle
43.39
°
β angle
42.94
°
γ angle
58.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThSc6
Ce
3.00 · 30.0%
Th
1.00 · 10.0%
Sc
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2037
eV/atom
Formation energy
0.1996
eV/atom
Corrected total energy
-61.2172
eV
Raw total energy
-61.2172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.8101
Total magnetisation
0.5812
μB

Additional Information

Prototype ID

AB3C6_1220_spg5

Decomposition

Ce3Th Sc

Computed at

2023-09-21 20:14:18

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: agm006019282).

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 agm006019282
data_agm006019282
_cell_length_a     9.37445
_cell_length_b     9.37989
_cell_length_c     6.34285
_cell_angle_alpha  43.38610
_cell_angle_beta   42.94290
_cell_angle_gamma  58.27751
_cell_volume       260.98136
_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 0.29898 0.42806 0.98538 1.00000
  Ce2 Ce 0.54405 0.55649 0.24833 1.00000
  Ce3 Ce 0.07563 0.07826 0.66552 1.00000
  Th1 Th 0.92626 0.79923 0.49052 1.00000
  Sc1 Sc 0.85624 0.61648 0.25629 1.00000
  Sc2 Sc 0.33776 0.96079 0.13131 1.00000
  Sc3 Sc 0.64606 0.24707 0.15011 1.00000
  Sc4 Sc 0.11467 0.33938 0.76853 1.00000
  Sc5 Sc 0.75115 0.15061 0.64509 1.00000
  Sc6 Sc 0.44921 0.82363 0.65892 1.00000
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