Navigation

HEAS Data Platform · Materials Science Database

CeSm3(ThSe3)2

Alexandria ALEX

Alex-ID: agm034441565 · Space group: C2/m (#12)

Basic Information

Formula
CeSm3(ThSe3)2
Alex-ID
agm034441565
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
311.52
ų
Cell a
9.3750
Å
Cell b
9.3750
Å
Cell c
8.4946
Å
α angle
76.76
°
β angle
103.24
°
γ angle
154.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeSm3(ThSe3)2
Ce
1.00 · 8.3%
Sm
3.00 · 25.0%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-1.7159
eV/atom
Corrected total energy
-76.4842
eV
Raw total energy
-76.4842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
11.4122
Total magnetisation
0.9475
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeTh3Se4 SmTh4Se5 CeSm4Se5

Computed at

2025-02-26 03:14:08

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: agm034441565).

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 agm034441565
data_agm034441565
_cell_length_a     9.37503
_cell_length_b     9.37503
_cell_length_c     8.49455
_cell_angle_alpha  76.75625
_cell_angle_beta   103.24375
_cell_angle_gamma  154.57908
_cell_volume       311.52387
_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 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.16585 0.83415 0.33182 1.00000
  Sm3 Sm 0.83415 0.16585 0.66818 1.00000
  Th1 Th 0.83184 0.16816 0.16068 1.00000
  Th2 Th 0.16816 0.83184 0.83932 1.00000
  Se1 Se 0.33473 0.66527 0.91014 1.00000
  Se2 Se 0.66692 0.33308 0.58214 1.00000
  Se3 Se 0.66527 0.33473 0.08986 1.00000
  Se4 Se 0.99991 0.00009 0.74729 1.00000
  Se5 Se 0.00009 0.99991 0.25271 1.00000
  Se6 Se 0.33308 0.66692 0.41786 1.00000
Get direct link