Navigation

HEAS Data Platform · Materials Science Database

ZrNp2As3

Alexandria ALEX

Alex-ID: agm005653541 · Space group: I4/mmm (#139)

Basic Information

Formula
ZrNp2As3
Alex-ID
agm005653541
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
138.32
ų
Cell a
4.0346
Å
Cell b
4.0346
Å
Cell c
8.9635
Å
α angle
103.01
°
β angle
103.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrNp2As3
Zr
1.00 · 16.7%
Np
2.00 · 33.3%
As
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0321
eV/atom
Formation energy
-0.8237
eV/atom
Corrected total energy
-53.3204
eV
Raw total energy
-53.3204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
16.6041
Total magnetisation
7.8696
μB

Additional Information

Prototype ID

AB2C3_103_spg139

Decomposition

ZrNp5As6 ZrNpAs2

Computed at

2023-08-07 04:49:02.657839

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: agm005653541).

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 agm005653541
data_agm005653541
_cell_length_a     4.03457
_cell_length_b     4.03456
_cell_length_c     8.96354
_cell_angle_alpha  103.00670
_cell_angle_beta   103.00701
_cell_angle_gamma  89.99813
_cell_volume       138.31816
_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 0.43406 0.43591 0.87396 1.00000
  Np1 Np 0.10029 0.10154 0.20592 1.00000
  Np2 Np 0.76832 0.76959 0.54199 1.00000
  As1 As 0.93406 0.93592 0.87396 1.00000
  As2 As 0.27166 0.27294 0.54866 1.00000
  As3 As 0.59696 0.59823 0.19926 1.00000
Get direct link