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NpU2(PaAs2)3

Alexandria ALEX

Alex-ID: agm034226122 · Space group: C2/m (#12)

Basic Information

Formula
NpU2(PaAs2)3
Alex-ID
agm034226122
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
290.76
ų
Cell a
9.1768
Å
Cell b
9.1768
Å
Cell c
8.2142
Å
α angle
76.31
°
β angle
103.69
°
γ angle
154.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpU2(PaAs2)3
Np
1.00 · 8.3%
U
2.00 · 16.7%
Pa
3.00 · 25.0%
As
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.8827
eV/atom
Corrected total energy
-102.5024
eV
Raw total energy
-102.5024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.1570
Total magnetisation
9.0664
μB

Additional Information

Prototype ID

AB2C3D6_376_spg12

Decomposition

U2PaAs4 NpPa7As8 NpUAs

Computed at

2025-01-17 16:56:14

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: agm034226122).

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 agm034226122
data_agm034226122
_cell_length_a     9.17683
_cell_length_b     9.17683
_cell_length_c     8.21424
_cell_angle_alpha  76.31165
_cell_angle_beta   103.68835
_cell_angle_gamma  154.32449
_cell_volume       290.75779
_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 0.00000 1.00000
  U1 U 0.83241 0.16759 0.66442 1.00000
  U2 U 0.16759 0.83241 0.33558 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pa2 Pa 0.83416 0.16584 0.16555 1.00000
  Pa3 Pa 0.16584 0.83416 0.83445 1.00000
  As1 As 0.33288 0.66712 0.91470 1.00000
  As2 As 0.66641 0.33359 0.58425 1.00000
  As3 As 0.66712 0.33288 0.08530 1.00000
  As4 As 0.00089 0.99911 0.25067 1.00000
  As5 As 0.99911 0.00089 0.74933 1.00000
  As6 As 0.33359 0.66641 0.41575 1.00000
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