Navigation

HEAS Data Platform · Materials Science Database

Ce3Nd2Th3Se8

Alexandria ALEX

Alex-ID: agm089946722 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ce3Nd2Th3Se8
Alex-ID
agm089946722
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
420.62
ų
Cell a
8.4325
Å
Cell b
8.4325
Å
Cell c
8.4325
Å
α angle
59.65
°
β angle
59.65
°
γ angle
59.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd2Th3Se8
Ce
3.00 · 18.8%
Nd
2.00 · 12.5%
Th
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.7227
eV/atom
Corrected total energy
-105.1009
eV
Raw total energy
-105.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.9055
Total magnetisation
2.3948
μB

Additional Information

Prototype ID

A2B3C3D8_19_spg166

Decomposition

CeThSe2 CeTh3Se4 CeNd4Se5

Computed at

2025-03-23 07:57:39

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: agm089946722).

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 agm089946722
data_agm089946722
_cell_length_a     8.43253
_cell_length_b     8.43253
_cell_length_c     8.43253
_cell_angle_alpha  59.65018
_cell_angle_beta   59.65018
_cell_angle_gamma  59.65018
_cell_volume       420.62330
_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 0.00000 0.50000 1.00000
  Ce2 Ce 0.00000 0.50000 0.50000 1.00000
  Ce3 Ce 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.75003 0.25152 0.75003 1.00000
  Se2 Se 0.24997 0.74848 0.24997 1.00000
  Se3 Se 0.25152 0.75003 0.75003 1.00000
  Se4 Se 0.74848 0.24997 0.24997 1.00000
  Se5 Se 0.75003 0.75003 0.25152 1.00000
  Se6 Se 0.24997 0.24997 0.74848 1.00000
  Se7 Se 0.25098 0.25098 0.25098 1.00000
  Se8 Se 0.74902 0.74902 0.74902 1.00000
Get direct link