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Np2PaAs4

Alexandria ALEX

Alex-ID: agm044153626 · Space group: I-42d (#122)

Basic Information

Formula
Np2PaAs4
Alex-ID
agm044153626
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
311.04
ų
Cell a
7.3929
Å
Cell b
7.3929
Å
Cell c
7.3929
Å
α angle
109.61
°
β angle
109.61
°
γ angle
109.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np2PaAs4
Np
4.00 · 28.6%
Pa
2.00 · 14.3%
As
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.8066
eV/atom
Corrected total energy
-119.2496
eV
Raw total energy
-119.2496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
27.6643
Total magnetisation
13.9890
μB

Additional Information

Prototype ID

AB2C4_1824_spg43

Decomposition

Np2PaAs4

Computed at

2024-12-02 20:26:28

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: agm044153626).

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 agm044153626
data_agm044153626
_cell_length_a     7.39291
_cell_length_b     7.39291
_cell_length_c     7.39291
_cell_angle_alpha  109.60804
_cell_angle_beta   109.60804
_cell_angle_gamma  109.19793
_cell_volume       311.04035
_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 0.37500 0.49926 0.62426 1.00000
  Np2 Np 0.50074 0.12500 0.87574 1.00000
  Np3 Np 0.87500 0.75074 0.37574 1.00000
  Np4 Np 0.24926 0.62500 0.12426 1.00000
  Pa1 Pa 0.75000 0.25000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.78318 0.53300 0.90868 1.00000
  As2 As 0.96682 0.37550 0.24982 1.00000
  As3 As 0.62431 0.87450 0.09132 1.00000
  As4 As 0.12569 0.71700 0.75018 1.00000
  As5 As 0.46700 0.37569 0.25018 1.00000
  As6 As 0.62450 0.87431 0.59132 1.00000
  As7 As 0.28300 0.03318 0.40868 1.00000
  As8 As 0.12550 0.21682 0.74982 1.00000
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