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Np3PaAs4

Alexandria ALEX

Alex-ID: agm017160349 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Np3PaAs4
Alex-ID
agm017160349
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
196.36
ų
Cell a
7.1182
Å
Cell b
7.1182
Å
Cell c
7.1182
Å
α angle
131.80
°
β angle
131.80
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np3PaAs4
Np
3.00 · 37.5%
Pa
1.00 · 12.5%
As
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-0.7800
eV/atom
Corrected total energy
-73.1591
eV
Raw total energy
-73.1591
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
25.7609
Total magnetisation
12.5435
μB

Additional Information

Prototype ID

AB3C4_1606_spg8

Decomposition

Np3PaAs4

Computed at

2024-12-04 19:10:50

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: agm017160349).

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 agm017160349
data_agm017160349
_cell_length_a     7.11820
_cell_length_b     7.11820
_cell_length_c     7.11820
_cell_angle_alpha  131.80440
_cell_angle_beta   131.80440
_cell_angle_gamma  70.53814
_cell_volume       196.35819
_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 0.25000 0.75000 0.50000 1.00000
  Np2 Np 0.50000 0.50000 0.00000 1.00000
  Np3 Np 0.75000 0.25000 0.50000 1.00000
  Pa1 Pa 0.00000 0.00000 0.00000 1.00000
  As1 As 0.24936 0.24936 0.00000 1.00000
  As2 As 0.75064 0.75064 0.00000 1.00000
  As3 As 0.50000 0.00000 0.50000 1.00000
  As4 As 0.00000 0.50000 0.50000 1.00000
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