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NaCe2AgS5

Alexandria ALEX

Alex-ID: agm005176546 · Space group: I4/mcm (#140)

Basic Information

Formula
NaCe2AgS5
Alex-ID
agm005176546
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
427.96
ų
Cell a
7.7114
Å
Cell b
7.7114
Å
Cell c
9.0293
Å
α angle
115.28
°
β angle
115.28
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCe2AgS5
Na
2.00 · 11.1%
Ce
4.00 · 22.2%
Ag
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0928
eV/atom
Formation energy
-1.6927
eV/atom
Corrected total energy
-103.8194
eV
Raw total energy
-97.1848
eV

Electronic Structure

Indirect band gap
0.0941
eV
Direct band gap
0.1972
eV
DOS at Fermi level
0.6781
Total magnetisation
0.5670
μB

Additional Information

Prototype ID

ABC2D5_41_spg140

Decomposition

Ce3AgS6 Na2CeS3 Ag2S CeS3

Computed at

2023-01-16 11:49:27.790446

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: agm005176546).

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 agm005176546
data_agm005176546
_cell_length_a     7.71136
_cell_length_b     7.71136
_cell_length_c     9.02928
_cell_angle_alpha  115.27858
_cell_angle_beta   115.27858
_cell_angle_gamma  90.00000
_cell_volume       427.96380
_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 0.25000 0.50000 1.00000
  Na2 Na 0.75000 0.75000 0.50000 1.00000
  Ce1 Ce 0.16351 0.33649 0.00000 1.00000
  Ce2 Ce 0.66351 0.16351 1.00000 1.00000
  Ce3 Ce 0.33649 0.83649 0.00000 1.00000
  Ce4 Ce 0.83649 0.66351 0.00000 1.00000
  Ag1 Ag 0.25000 0.75000 0.50000 1.00000
  Ag2 Ag 0.75000 0.25000 0.50000 1.00000
  S1 S 0.97026 0.47026 0.23931 1.00000
  S2 S 0.73095 0.23095 0.76069 1.00000
  S3 S 0.02974 0.52974 0.76069 1.00000
  S4 S 0.23095 0.02974 0.76069 1.00000
  S5 S 0.52974 0.73095 0.76069 1.00000
  S6 S 0.76905 0.97026 0.23931 1.00000
  S7 S 0.47026 0.26905 0.23931 1.00000
  S8 S 0.26905 0.76905 0.23931 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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