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Ce3Nd3Se8

Alexandria ALEX

Alex-ID: agm009909786 · Space group: C2 (#5)

Basic Information

Formula
Ce3Nd3Se8
Alex-ID
agm009909786
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
357.47
ų
Cell a
7.7529
Å
Cell b
7.7529
Å
Cell c
8.9427
Å
α angle
54.64
°
β angle
54.64
°
γ angle
70.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd3Se8
Ce
3.00 · 21.4%
Nd
3.00 · 21.4%
Se
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
-1.8463
eV/atom
Corrected total energy
-85.8925
eV
Raw total energy
-85.8925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
21.6076
Total magnetisation
4.7299
μB

Additional Information

Prototype ID

A3B3C8_7_spg5

Decomposition

Ce3Se4 Nd5Se6 Nd2Se3

Computed at

2024-04-06 15:01:41

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: agm009909786).

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 agm009909786
data_agm009909786
_cell_length_a     7.75290
_cell_length_b     7.75290
_cell_length_c     8.94266
_cell_angle_alpha  54.63623
_cell_angle_beta   54.63623
_cell_angle_gamma  70.35035
_cell_volume       357.46701
_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 0.49935 0.00137 0.37367 1.00000
  Ce2 Ce 0.37161 0.62839 0.00000 1.00000
  Ce3 Ce 0.99863 0.50065 0.62633 1.00000
  Nd1 Nd 0.62974 0.37026 0.50000 1.00000
  Nd2 Nd 0.12936 0.12753 0.12146 1.00000
  Nd3 Nd 0.87247 0.87064 0.87854 1.00000
  Se1 Se 0.75015 0.40001 0.09958 1.00000
  Se2 Se 0.89924 0.75136 0.24957 1.00000
  Se3 Se 0.24864 0.10076 0.75043 1.00000
  Se4 Se 0.40077 0.74907 0.24988 1.00000
  Se5 Se 0.75048 0.90137 0.59839 1.00000
  Se6 Se 0.59999 0.24985 0.90042 1.00000
  Se7 Se 0.25093 0.59923 0.75012 1.00000
  Se8 Se 0.09863 0.24952 0.40161 1.00000
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