Navigation

HEAS Data Platform · Materials Science Database

Np2PaAs3

Alexandria ALEX

Alex-ID: agm017390949 · Space group: C2/m (#12)

Basic Information

Formula
Np2PaAs3
Alex-ID
agm017390949
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.36
ų
Cell a
7.1326
Å
Cell b
7.1326
Å
Cell c
7.0897
Å
α angle
80.35
°
β angle
99.65
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaAs3
Np
4.00 · 33.3%
Pa
2.00 · 16.7%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-0.8168
eV/atom
Corrected total energy
-108.4596
eV
Raw total energy
-108.4596
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
36.2670
Total magnetisation
17.3283
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

Np5Pa3As8 Np3PaAs4

Computed at

2025-01-20 11:04:12

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: agm017390949).

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 agm017390949
data_agm017390949
_cell_length_a     7.13264
_cell_length_b     7.13264
_cell_length_c     7.08973
_cell_angle_alpha  80.34883
_cell_angle_beta   99.65117
_cell_angle_gamma  60.02266
_cell_volume       294.36193
_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
  Np1 Np 0.50000 0.50000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Np3 Np 0.83334 0.83334 0.50000 1.00000
  Np4 Np 0.16666 0.16666 0.50000 1.00000
  Pa1 Pa 0.66651 0.66651 0.00000 1.00000
  Pa2 Pa 0.33349 0.33349 0.00000 1.00000
  As1 As 0.74940 0.25060 0.24969 1.00000
  As2 As 0.25060 0.74940 0.75031 1.00000
  As3 As 0.08302 0.58299 0.24917 1.00000
  As4 As 0.41701 0.91698 0.24917 1.00000
  As5 As 0.58299 0.08302 0.75083 1.00000
  As6 As 0.91698 0.41701 0.75083 1.00000
Get direct link