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SrNp2As3

Alexandria ALEX

Alex-ID: agm005754750 · Space group: P6_3/mcm (#193)

Basic Information

Formula
SrNp2As3
Alex-ID
agm005754750
Elements
3
Sites
12
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
344.29
ų
Cell a
7.2275
Å
Cell b
7.2268
Å
Cell c
7.6115
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNp2As3
Sr
2.00 · 16.7%
Np
4.00 · 33.3%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
-0.6081
eV/atom
Corrected total energy
-90.3368
eV
Raw total energy
-90.3367
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.1278
Total magnetisation
13.9336
μB

Additional Information

Prototype ID

AB2C3_91_spg193

Decomposition

SrNpAs2 NpAs

Computed at

2023-08-07 04:59:23.707081

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: agm005754750).

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 agm005754750
data_agm005754750
_cell_length_a     7.22748
_cell_length_b     7.22682
_cell_length_c     7.61154
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00303
_cell_volume       344.28977
_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
  Sr1 Sr 0.49976 0.00000 0.25000 1.00000
  Sr2 Sr 0.50024 0.00000 0.75000 1.00000
  Np1 Np 0.16669 0.33338 0.50000 1.00000
  Np2 Np 0.16669 0.33338 0.00000 1.00000
  Np3 Np 0.83331 0.66662 0.00000 1.00000
  Np4 Np 0.83331 0.66662 0.50000 1.00000
  As1 As 0.06489 0.56491 0.75000 1.00000
  As2 As 0.49998 0.43509 0.75000 1.00000
  As3 As 0.93511 0.43509 0.25000 1.00000
  As4 As 0.93546 0.00000 0.75000 1.00000
  As5 As 0.06454 0.00000 0.25000 1.00000
  As6 As 0.50002 0.56491 0.25000 1.00000
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