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NaNpCO5

Alexandria ALEX

Alex-ID: agm005265697 · Space group: Pmn2_1 (#31)

Alexandria Database API

Basic Information

Formula
NaNpCO5
Alex-ID
agm005265697
Elements
4
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
239.99
ų
Cell a
4.4040
Å
Cell b
4.9211
Å
Cell c
11.0736
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpCO5
Na
2.00 · 12.5%
Np
2.00 · 12.5%
C
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-2.6345
eV/atom
Corrected total energy
-138.7008
eV
Raw total energy
-131.6779
eV

Electronic Structure

Indirect band gap
0.2464
eV
Direct band gap
0.2510
eV
DOS at Fermi level
9.1595
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABCD5_102_spg31

Decomposition

Np2O5 Na4NpC3O11 NpO2 CO2

Computed at

2022-12-12 11:11:07.272004

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: agm005265697).

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 agm005265697
data_agm005265697
_cell_length_a     4.40400
_cell_length_b     4.92110
_cell_length_c     11.07365
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       239.99368
_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
  Na1 Na 0.27068 0.50000 0.75449 1.00000
  Na2 Na 0.72932 0.00000 0.25449 1.00000
  Np1 Np 0.75858 0.50000 0.49835 1.00000
  Np2 Np 0.24142 0.00000 0.99835 1.00000
  C1 C 0.85770 0.50000 0.00005 1.00000
  C2 C 0.14230 0.00000 0.50005 1.00000
  O1 O 0.73086 0.26674 0.01273 1.00000
  O2 O 0.26914 0.23326 0.51273 1.00000
  O3 O 0.26135 0.00000 0.83168 1.00000
  O4 O 0.73865 0.50000 0.33168 1.00000
  O5 O 0.77138 0.50000 0.66647 1.00000
  O6 O 0.85135 0.00000 0.47371 1.00000
  O7 O 0.26914 0.76674 0.51273 1.00000
  O8 O 0.14865 0.50000 0.97371 1.00000
  O9 O 0.22862 0.00000 0.16647 1.00000
  O10 O 0.73086 0.73326 0.01273 1.00000
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