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NaNpAs2O7

Alexandria ALEX

Alex-ID: agm002232007 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
NaNpAs2O7
Alex-ID
agm002232007
Elements
4
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
185.10
ų
Cell a
5.7790
Å
Cell b
5.5062
Å
Cell c
5.8403
Å
α angle
94.13
°
β angle
89.68
°
γ angle
87.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpAs2O7
Np
1.00 · 9.1%
Na
1.00 · 9.1%
As
2.00 · 18.2%
O
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-2.2707
eV/atom
Corrected total energy
-83.2436
eV
Raw total energy
-78.3276
eV

Electronic Structure

Indirect band gap
0.7692
eV
Direct band gap
0.7758
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D7_23_spg1

Decomposition

Na2NpAs2O9 Na2Np3(AsO5)4 Na5Np5O18 As2O3

Computed at

2018-12-04 18:02:47

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: agm002232007).

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 agm002232007
data_agm002232007
_cell_length_a     5.77900
_cell_length_b     5.50618
_cell_length_c     5.84032
_cell_angle_alpha  94.13074
_cell_angle_beta   89.67805
_cell_angle_gamma  87.05338
_cell_volume       185.10437
_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 0.50023 0.64205 0.38298 1.00000
  Na1 Na 0.57611 0.17485 0.75228 1.00000
  As1 As 0.11609 0.72339 0.85764 1.00000
  As2 As 0.88897 0.15378 0.21640 1.00000
  O1 O 0.28348 0.75169 0.13469 1.00000
  O2 O 0.72824 0.52238 0.58060 1.00000
  O3 O 0.31412 0.86082 0.67988 1.00000
  O4 O 0.68951 0.94135 0.34717 1.00000
  O5 O 0.91741 0.99046 0.92860 1.00000
  O6 O 0.67885 0.37167 0.12151 1.00000
  O7 O 0.30697 0.40078 0.46503 1.00000
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