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Ce7Th6

Alexandria ALEX

Alex-ID: agm024457424 · Space group: P-1 (#2)

Basic Information

Formula
Ce7Th6
Alex-ID
agm024457424
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
380.82
ų
Cell a
5.9785
Å
Cell b
7.7404
Å
Cell c
9.1436
Å
α angle
94.92
°
β angle
108.66
°
γ angle
104.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7Th6
Ce
7.00 · 53.8%
Th
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-85.8335
eV
Raw total energy
-85.8335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
26.2131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7_438_spg2

Decomposition

Ce3Th CeTh3

Computed at

2025-03-11 01:01:18

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: agm024457424).

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 agm024457424
data_agm024457424
_cell_length_a     5.97850
_cell_length_b     7.74039
_cell_length_c     9.14359
_cell_angle_alpha  94.91967
_cell_angle_beta   108.66406
_cell_angle_gamma  104.89819
_cell_volume       380.82008
_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 0.84611 0.69399 0.22974 1.00000
  Ce2 Ce 0.15389 0.30601 0.77026 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.61596 0.22939 0.07614 1.00000
  Ce5 Ce 0.38404 0.77061 0.92386 1.00000
  Ce6 Ce 0.07710 0.15142 0.38495 1.00000
  Ce7 Ce 0.92290 0.84858 0.61505 1.00000
  Th1 Th 0.22916 0.45779 0.15220 1.00000
  Th2 Th 0.77084 0.54221 0.84780 1.00000
  Th3 Th 0.54002 0.07809 0.69440 1.00000
  Th4 Th 0.45998 0.92191 0.30560 1.00000
  Th5 Th 0.30663 0.61520 0.53965 1.00000
  Th6 Th 0.69337 0.38480 0.46035 1.00000
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