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Na2NpSe3

Alexandria ALEX

Alex-ID: agm040206763 · Space group: Immm (#71)

Basic Information

Formula
Na2NpSe3
Alex-ID
agm040206763
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
155.04
ų
Cell a
7.3559
Å
Cell b
7.3559
Å
Cell c
7.3559
Å
α angle
146.91
°
β angle
134.00
°
γ angle
57.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2NpSe3
Na
2.00 · 33.3%
Np
1.00 · 16.7%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0391
eV/atom
Formation energy
-1.1489
eV/atom
Corrected total energy
-32.9438
eV
Raw total energy
-32.9438
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.5297
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

Na2NpSe3

Computed at

2025-04-13 16:52:33

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: agm040206763).

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 agm040206763
data_agm040206763
_cell_length_a     7.35587
_cell_length_b     7.35587
_cell_length_c     7.35587
_cell_angle_alpha  146.91281
_cell_angle_beta   134.00409
_cell_angle_gamma  57.82205
_cell_volume       155.04299
_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 0.67060 0.67060 0.00000 1.00000
  Na2 Na 0.32940 0.32940 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.85162 0.35162 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.14838 0.64838 0.50000 1.00000
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