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CeNd3(ThSe3)2

Alexandria ALEX

Alex-ID: agm033922583 · Space group: C2/m (#12)

Basic Information

Formula
CeNd3(ThSe3)2
Alex-ID
agm033922583
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.91
ų
Cell a
9.4355
Å
Cell b
9.4355
Å
Cell c
8.5003
Å
α angle
76.93
°
β angle
103.07
°
γ angle
154.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CeNd3(ThSe3)2
Ce
1.00 · 8.3%
Nd
3.00 · 25.0%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-1.7265
eV/atom
Corrected total energy
-76.7574
eV
Raw total energy
-76.7574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
11.7086
Total magnetisation
0.9551
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

CeTh3Se4 CeNd4Se5 NdTh3Se4

Computed at

2025-01-21 22:16:03

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: agm033922583).

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 agm033922583
data_agm033922583
_cell_length_a     9.43551
_cell_length_b     9.43551
_cell_length_c     8.50028
_cell_angle_alpha  76.92857
_cell_angle_beta   103.07143
_cell_angle_gamma  154.41399
_cell_volume       317.91160
_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
  Nd1 Nd 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83508 0.16492 0.16871 1.00000
  Nd3 Nd 0.16492 0.83508 0.83129 1.00000
  Th1 Th 0.16915 0.83085 0.33932 1.00000
  Th2 Th 0.83085 0.16915 0.66068 1.00000
  Se1 Se 0.66477 0.33523 0.58566 1.00000
  Se2 Se 0.33266 0.66734 0.91420 1.00000
  Se3 Se 0.33523 0.66477 0.41434 1.00000
  Se4 Se 0.99795 0.00205 0.74812 1.00000
  Se5 Se 0.00205 0.99795 0.25188 1.00000
  Se6 Se 0.66734 0.33266 0.08580 1.00000
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