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Ce3Th2PaS6

Alexandria ALEX

Alex-ID: agm025536760 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Th2PaS6
Alex-ID
agm025536760
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.13
ų
Cell a
8.9511
Å
Cell b
8.9511
Å
Cell c
8.0388
Å
α angle
76.83
°
β angle
76.83
°
γ angle
25.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Th2PaS6
Ce
3.00 · 25.0%
Th
2.00 · 16.7%
Pa
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0106
eV/atom
Formation energy
-2.2324
eV/atom
Corrected total energy
-93.6982
eV
Raw total energy
-89.7174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
17.2646
Total magnetisation
0.8615
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

CeThS2 Ce3ThS4 PaS

Computed at

2024-11-03 04:25:51.622992

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: agm025536760).

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 agm025536760
data_agm025536760
_cell_length_a     8.95111
_cell_length_b     8.95111
_cell_length_c     8.03880
_cell_angle_alpha  76.82723
_cell_angle_beta   76.82723
_cell_angle_gamma  25.75661
_cell_volume       272.13282
_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 0.16793 0.16793 0.16529 1.00000
  Ce3 Ce 0.83207 0.83207 0.83471 1.00000
  Th1 Th 0.16481 0.16481 0.66934 1.00000
  Th2 Th 0.83519 0.83519 0.33066 1.00000
  Pa1 Pa 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66425 0.66425 0.92081 1.00000
  S2 S 0.33330 0.33330 0.58501 1.00000
  S3 S 0.33575 0.33575 0.07919 1.00000
  S4 S 0.00227 0.00227 0.24385 1.00000
  S5 S 0.99773 0.99773 0.75615 1.00000
  S6 S 0.66670 0.66670 0.41499 1.00000
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