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ZrNp2S3

Alexandria ALEX

Alex-ID: agm005690897 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrNp2S3
Alex-ID
agm005690897
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.90
ų
Cell a
8.5034
Å
Cell b
8.5034
Å
Cell c
8.5034
Å
α angle
153.89
°
β angle
153.89
°
γ angle
37.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp2S3
Zr
1.00 · 16.7%
Np
2.00 · 33.3%
S
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-1.7290
eV/atom
Corrected total energy
-57.1862
eV
Raw total energy
-55.1958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0113
eV
DOS at Fermi level
14.7209
Total magnetisation
7.9792
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

NpS ZrS

Computed at

2023-09-03 05:24:35.877831

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: agm005690897).

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 agm005690897
data_agm005690897
_cell_length_a     8.50338
_cell_length_b     8.50338
_cell_length_c     8.50338
_cell_angle_alpha  153.89201
_cell_angle_beta   153.89201
_cell_angle_gamma  37.25658
_cell_volume       118.89900
_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
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.66343 0.66343 0.00000 1.00000
  Np2 Np 0.33657 0.33657 0.00000 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83529 0.83529 0.00000 1.00000
  S3 S 0.16471 0.16471 0.00000 1.00000
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