Navigation

HEAS Data Platform · Materials Science Database

NaPaZnS4

Alexandria ALEX

Alex-ID: agm005059778 · Space group: Imma (#74)

Basic Information

Formula
NaPaZnS4
Alex-ID
agm005059778
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
334.14
ų
Cell a
7.4058
Å
Cell b
7.7943
Å
Cell c
7.7943
Å
α angle
63.59
°
β angle
61.64
°
γ angle
61.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaPaZnS4
Na
2.00 · 14.3%
Pa
2.00 · 14.3%
Zn
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1119
eV/atom
Formation energy
-1.5701
eV/atom
Corrected total energy
-79.1923
eV
Raw total energy
-73.8846
eV

Electronic Structure

Indirect band gap
1.1900
eV
Direct band gap
1.1961
eV
DOS at Fermi level
-0.0058
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

NaPaS3 ZnS

Computed at

2022-07-15 15:15:39.421307

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: agm005059778).

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 agm005059778
data_agm005059778
_cell_length_a     7.40578
_cell_length_b     7.79435
_cell_length_c     7.79435
_cell_angle_alpha  63.59062
_cell_angle_beta   61.63583
_cell_angle_gamma  61.63583
_cell_volume       334.13524
_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 0.50000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  Pa2 Pa 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.65062 0.59938 0.09938 1.00000
  Zn2 Zn 0.34938 0.40062 0.90062 1.00000
  S1 S 0.76637 0.72243 0.74483 1.00000
  S2 S 0.23363 0.75517 0.77757 1.00000
  S3 S 0.76637 0.24483 0.22243 1.00000
  S4 S 0.23363 0.27757 0.25517 1.00000
  S5 S 0.24813 0.74251 0.24251 1.00000
  S6 S 0.76686 0.74251 0.24251 1.00000
  S7 S 0.23314 0.25749 0.75749 1.00000
  S8 S 0.75187 0.25749 0.75749 1.00000
Get direct link