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Na3Zn(CrS3)2

Alexandria ALEX

Alex-ID: agm004640962 · Space group: C2/m (#12)

Basic Information

Formula
Na3Zn(CrS3)2
Alex-ID
agm004640962
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.18
ų
Cell a
6.2520
Å
Cell b
6.2520
Å
Cell c
6.8345
Å
α angle
98.81
°
β angle
98.81
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Zn(CrS3)2
Na
3.00 · 25.0%
Zn
1.00 · 8.3%
Cr
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0706
eV/atom
Formation energy
-1.1655
eV/atom
Corrected total energy
-63.2328
eV
Raw total energy
-59.2520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0167
eV
DOS at Fermi level
7.7757
Total magnetisation
4.9854
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

NaS2 Na2Zn2S3 NaCrS2 ZnS

Computed at

2022-06-27 23:43:36.475590

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: agm004640962).

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 agm004640962
data_agm004640962
_cell_length_a     6.25199
_cell_length_b     6.25199
_cell_length_c     6.83451
_cell_angle_alpha  98.81087
_cell_angle_beta   98.81087
_cell_angle_gamma  120.01788
_cell_volume       220.18307
_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 0.16167 0.83833 0.50000 1.00000
  Na2 Na 0.83833 0.16167 0.50000 1.00000
  Na3 Na 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.33267 0.66733 0.00000 1.00000
  Cr2 Cr 0.66733 0.33267 0.00000 1.00000
  S1 S 0.93264 0.58112 0.79957 1.00000
  S2 S 0.71594 0.71594 0.20069 1.00000
  S3 S 0.06736 0.41888 0.20043 1.00000
  S4 S 0.58112 0.93264 0.79957 1.00000
  S5 S 0.28406 0.28406 0.79931 1.00000
  S6 S 0.41888 0.06736 0.20043 1.00000
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