Navigation

HEAS Data Platform · Materials Science Database

Ce18Th

Alexandria ALEX

Alex-ID: agm067869201 · Space group: R-3 (#148)

Basic Information

Formula
Ce18Th
Alex-ID
agm067869201
Elements
2
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
501.91
ų
Cell a
8.8471
Å
Cell b
8.8471
Å
Cell c
8.8471
Å
α angle
110.94
°
β angle
110.94
°
γ angle
110.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce18Th
Ce
18.00 · 94.7%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
0.0069
eV/atom
Corrected total energy
-114.1020
eV
Raw total energy
-114.1020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
41.9062
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB18_7_spg148

Decomposition

Ce3Th Ce

Computed at

2024-09-13 11:01:15.274391

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: agm067869201).

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 agm067869201
data_agm067869201
_cell_length_a     8.84711
_cell_length_b     8.84711
_cell_length_c     8.84711
_cell_angle_alpha  110.94367
_cell_angle_beta   110.94367
_cell_angle_gamma  110.94367
_cell_volume       501.91161
_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 0.42285 0.94884 0.63321 1.00000
  Ce2 Ce 0.36679 0.57715 0.05116 1.00000
  Ce3 Ce 0.05116 0.36679 0.57715 1.00000
  Ce4 Ce 0.57715 0.05116 0.36679 1.00000
  Ce5 Ce 0.63321 0.42285 0.94884 1.00000
  Ce6 Ce 0.94884 0.63321 0.42285 1.00000
  Ce7 Ce 0.78870 0.52384 0.68260 1.00000
  Ce8 Ce 0.68260 0.78870 0.52384 1.00000
  Ce9 Ce 0.52384 0.68260 0.78870 1.00000
  Ce10 Ce 0.21130 0.47616 0.31740 1.00000
  Ce11 Ce 0.31740 0.21130 0.47616 1.00000
  Ce12 Ce 0.47616 0.31740 0.21130 1.00000
  Ce13 Ce 0.15953 0.10596 0.73583 1.00000
  Ce14 Ce 0.89404 0.26417 0.84047 1.00000
  Ce15 Ce 0.26417 0.84047 0.89404 1.00000
  Ce16 Ce 0.84047 0.89404 0.26417 1.00000
  Ce17 Ce 0.10596 0.73583 0.15953 1.00000
  Ce18 Ce 0.73583 0.15953 0.10596 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
Get direct link