Navigation

HEAS Data Platform · Materials Science Database

Na2Zr(BiS3)2

Alexandria ALEX

Alex-ID: agm033476597 · Space group: C2/m (#12)

Basic Information

Formula
Na2Zr(BiS3)2
Alex-ID
agm033476597
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
279.02
ų
Cell a
6.8584
Å
Cell b
6.8584
Å
Cell c
7.1863
Å
α angle
80.30
°
β angle
99.70
°
γ angle
61.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Zr(BiS3)2
Na
2.00 · 18.2%
Zr
1.00 · 9.1%
Bi
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0019
eV/atom
Formation energy
-1.3232
eV/atom
Corrected total energy
-58.2681
eV
Raw total energy
-54.2873
eV

Electronic Structure

Indirect band gap
1.9044
eV
Direct band gap
2.0187
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

ZrS2 Na3ZrBi3S8

Computed at

2024-12-19 07:55:57

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: agm033476597).

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 agm033476597
data_agm033476597
_cell_length_a     6.85845
_cell_length_b     6.85845
_cell_length_c     7.18626
_cell_angle_alpha  80.29877
_cell_angle_beta   99.70123
_cell_angle_gamma  61.04608
_cell_volume       279.02427
_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 0.82866 0.82866 0.50000 1.00000
  Na2 Na 0.17134 0.17134 0.50000 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33257 0.33257 0.00000 1.00000
  Bi2 Bi 0.66743 0.66743 0.00000 1.00000
  S1 S 0.22516 0.77484 0.77809 1.00000
  S2 S 0.61127 0.07408 0.77713 1.00000
  S3 S 0.77484 0.22516 0.22191 1.00000
  S4 S 0.92592 0.38873 0.77713 1.00000
  S5 S 0.38873 0.92592 0.22287 1.00000
  S6 S 0.07408 0.61127 0.22287 1.00000
Get direct link