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Na2CeS3

Alexandria ALEX

Alex-ID: agm020049169 · Space group: P2_1/m (#11)

Basic Information

Formula
Na2CeS3
Alex-ID
agm020049169
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
286.02
ų
Cell a
4.0996
Å
Cell b
7.0719
Å
Cell c
9.8663
Å
α angle
89.35
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CeS3
Na
4.00 · 33.3%
Ce
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.8559
eV/atom
Corrected total energy
-64.1789
eV
Raw total energy
-60.1981
eV

Electronic Structure

Indirect band gap
1.0726
eV
Direct band gap
1.0757
eV
DOS at Fermi level
-0.0458
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_877_spg63

Decomposition

Na2CeS3

Computed at

2024-09-30 14:05:26.289342

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: agm020049169).

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 agm020049169
data_agm020049169
_cell_length_a     4.09957
_cell_length_b     7.07194
_cell_length_c     9.86629
_cell_angle_alpha  89.35462
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.02476
_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 0.75000 0.42079 0.66991 1.00000
  Na2 Na 0.25000 0.57921 0.33009 1.00000
  Na3 Na 0.25000 0.26611 0.99674 1.00000
  Na4 Na 0.75000 0.73389 0.00326 1.00000
  Ce1 Ce 0.25000 0.90907 0.67990 1.00000
  Ce2 Ce 0.75000 0.09093 0.32010 1.00000
  S1 S 0.25000 0.59837 0.82151 1.00000
  S2 S 0.75000 0.06968 0.81848 1.00000
  S3 S 0.75000 0.78216 0.50839 1.00000
  S4 S 0.75000 0.40163 0.17849 1.00000
  S5 S 0.25000 0.21784 0.49161 1.00000
  S6 S 0.25000 0.93032 0.18152 1.00000
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