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NaCe4Sm3Se8

Alexandria ALEX

Alex-ID: agm004722656 · Space group: R-3m (#166)

Basic Information

Formula
NaCe4Sm3Se8
Alex-ID
agm004722656
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
418.82
ų
Cell a
8.3788
Å
Cell b
8.4174
Å
Cell c
8.3788
Å
α angle
119.85
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe4Sm3Se8
Na
1.00 · 6.3%
Ce
4.00 · 25.0%
Sm
3.00 · 18.8%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0203
eV/atom
Formation energy
-1.7709
eV/atom
Corrected total energy
-95.4846
eV
Raw total energy
-95.4846
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
26.8758
Total magnetisation
4.8328
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

CeSe NaSm3Se4

Computed at

2022-07-08 06:21:29.662035

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: agm004722656).

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 agm004722656
data_agm004722656
_cell_length_a     8.37875
_cell_length_b     8.41743
_cell_length_c     8.37884
_cell_angle_alpha  119.84811
_cell_angle_beta   119.99964
_cell_angle_gamma  90.00000
_cell_volume       418.81613
_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
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.00000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Ce4 Ce 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Se1 Se 0.24761 0.74501 0.99741 1.00000
  Se2 Se 0.24763 0.74504 0.49525 1.00000
  Se3 Se 0.25107 0.25322 0.50215 1.00000
  Se4 Se 0.74981 0.74501 0.99741 1.00000
  Se5 Se 0.25019 0.25499 0.00259 1.00000
  Se6 Se 0.74893 0.74678 0.49785 1.00000
  Se7 Se 0.75237 0.25496 0.50475 1.00000
  Se8 Se 0.75239 0.25499 0.00259 1.00000
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