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Ce3Nd2SmSe6

Alexandria ALEX

Alex-ID: agm030372886 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Nd2SmSe6
Alex-ID
agm030372886
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.43
ų
Cell a
9.4234
Å
Cell b
9.4234
Å
Cell c
8.4223
Å
α angle
76.84
°
β angle
103.16
°
γ angle
154.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Nd2SmSe6
Ce
3.00 · 25.0%
Nd
2.00 · 16.7%
Sm
1.00 · 8.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.8295
eV/atom
Corrected total energy
-74.9669
eV
Raw total energy
-74.9669
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
20.0831
Total magnetisation
2.9938
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Ce2NdSe3 CeNdSe2 Ce2Sm3Se5

Computed at

2024-12-23 14:36:32

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: agm030372886).

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 agm030372886
data_agm030372886
_cell_length_a     9.42343
_cell_length_b     9.42343
_cell_length_c     8.42227
_cell_angle_alpha  76.84312
_cell_angle_beta   103.15688
_cell_angle_gamma  154.20757
_cell_volume       316.42670
_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
  Ce2 Ce 0.83267 0.16733 0.16631 1.00000
  Ce3 Ce 0.16733 0.83267 0.83369 1.00000
  Nd1 Nd 0.83335 0.16665 0.66648 1.00000
  Nd2 Nd 0.16665 0.83335 0.33352 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.33435 0.66565 0.91840 1.00000
  Se2 Se 0.66625 0.33375 0.58459 1.00000
  Se3 Se 0.66565 0.33435 0.08160 1.00000
  Se4 Se 0.99926 0.00074 0.24742 1.00000
  Se5 Se 0.00074 0.99926 0.75258 1.00000
  Se6 Se 0.33375 0.66625 0.41541 1.00000
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