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Ce3ThSe4

Alexandria ALEX

Alex-ID: agm016547745 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Ce3ThSe4
Alex-ID
agm016547745
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
419.85
ų
Cell a
4.1365
Å
Cell b
4.1365
Å
Cell c
28.3328
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3ThSe4
Ce
6.00 · 37.5%
Th
2.00 · 12.5%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-1.7301
eV/atom
Corrected total energy
-106.0537
eV
Raw total energy
-106.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6524
Total magnetisation
5.2274
μB

Additional Information

Prototype ID

AB3C4_1171_spg194

Decomposition

Ce7ThSe8 CeThSe2

Computed at

2025-03-13 00:20:53

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: agm016547745).

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 agm016547745
data_agm016547745
_cell_length_a     4.13652
_cell_length_b     4.13652
_cell_length_c     28.33279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       419.84694
_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 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.00000 0.00000 0.50000 1.00000
  Ce3 Ce 0.33333 0.66667 0.87680 1.00000
  Ce4 Ce 0.66667 0.33333 0.12320 1.00000
  Ce5 Ce 0.66667 0.33333 0.37680 1.00000
  Ce6 Ce 0.33333 0.66667 0.62320 1.00000
  Th1 Th 0.66667 0.33333 0.75000 1.00000
  Th2 Th 0.33333 0.66667 0.25000 1.00000
  Se1 Se 0.66667 0.33333 0.93825 1.00000
  Se2 Se 0.33333 0.66667 0.06175 1.00000
  Se3 Se 0.33333 0.66667 0.43825 1.00000
  Se4 Se 0.66667 0.33333 0.56175 1.00000
  Se5 Se 0.00000 0.00000 0.81448 1.00000
  Se6 Se 0.00000 0.00000 0.18552 1.00000
  Se7 Se 0.00000 0.00000 0.31448 1.00000
  Se8 Se 0.00000 0.00000 0.68552 1.00000
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