Navigation

HEAS Data Platform · Materials Science Database

Ce2Nd3ThS6

Alexandria ALEX

Alex-ID: agm033983494 · Space group: C2/m (#12)

Basic Information

Formula
Ce2Nd3ThS6
Alex-ID
agm033983494
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
281.80
ų
Cell a
9.0564
Å
Cell b
9.0564
Å
Cell c
8.1026
Å
α angle
77.27
°
β angle
102.73
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Nd3ThS6
Ce
2.00 · 16.7%
Nd
3.00 · 25.0%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-2.3319
eV/atom
Corrected total energy
-86.3542
eV
Raw total energy
-82.3735
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
13.4504
Total magnetisation
1.4976
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeThS2 CeNd3S4

Computed at

2025-01-25 06:56:00

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: agm033983494).

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 agm033983494
data_agm033983494
_cell_length_a     9.05641
_cell_length_b     9.05641
_cell_length_c     8.10257
_cell_angle_alpha  77.26954
_cell_angle_beta   102.73046
_cell_angle_gamma  154.19526
_cell_volume       281.79761
_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 0.16804 0.83196 0.33591 1.00000
  Ce2 Ce 0.83196 0.16804 0.66409 1.00000
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83421 0.16579 0.16868 1.00000
  Nd3 Nd 0.16579 0.83421 0.83132 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66661 0.33339 0.58212 1.00000
  S2 S 0.33272 0.66728 0.91347 1.00000
  S3 S 0.33339 0.66661 0.41788 1.00000
  S4 S 0.99838 0.00162 0.74869 1.00000
  S5 S 0.00162 0.99838 0.25131 1.00000
  S6 S 0.66728 0.33272 0.08653 1.00000
Get direct link