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NaCeCuS3

Alexandria ALEX

Alex-ID: agm018708564 · Space group: P2_1/m (#11)

Basic Information

Formula
NaCeCuS3
Alex-ID
agm018708564
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
278.64
ų
Cell a
4.0456
Å
Cell b
7.1713
Å
Cell c
9.9282
Å
α angle
75.33
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCeCuS3
Na
2.00 · 16.7%
Ce
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.6009
eV/atom
Corrected total energy
-66.8018
eV
Raw total energy
-62.8210
eV

Electronic Structure

Indirect band gap
0.2803
eV
Direct band gap
0.2820
eV
DOS at Fermi level
0.3276
Total magnetisation
0.2741
μB

Additional Information

Prototype ID

ABCD3_45_spg11

Decomposition

NaCeCuS3

Computed at

2024-10-15 22:57:38.438883

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: agm018708564).

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 agm018708564
data_agm018708564
_cell_length_a     4.04557
_cell_length_b     7.17128
_cell_length_c     9.92820
_cell_angle_alpha  75.32667
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.64224
_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 0.25000 0.15359 0.31755 1.00000
  Na2 Na 0.75000 0.84641 0.68245 1.00000
  Ce1 Ce 0.25000 0.35125 0.68116 1.00000
  Ce2 Ce 0.75000 0.64875 0.31884 1.00000
  Cu1 Cu 0.25000 0.88424 0.08199 1.00000
  Cu2 Cu 0.75000 0.11576 0.91801 1.00000
  S1 S 0.75000 0.44288 0.82896 1.00000
  S2 S 0.25000 0.55712 0.17104 1.00000
  S3 S 0.25000 0.99048 0.83993 1.00000
  S4 S 0.75000 0.00952 0.16007 1.00000
  S5 S 0.75000 0.27288 0.50360 1.00000
  S6 S 0.25000 0.72712 0.49640 1.00000
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