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NaNpAgSe3

Alexandria ALEX

Alex-ID: agm047798248 · Space group: Cmcm (#63)

Basic Information

Formula
NaNpAgSe3
Alex-ID
agm047798248
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
309.54
ų
Cell a
7.1614
Å
Cell b
7.1614
Å
Cell c
10.7991
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaNpAgSe3
Na
2.00 · 16.7%
Np
2.00 · 16.7%
Ag
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
-0.8735
eV/atom
Corrected total energy
-65.6478
eV
Raw total energy
-65.6478
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0318
eV
DOS at Fermi level
21.8653
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3_884_spg15

Decomposition

Np2Se5 Na2NpSe3 Ag2Se Ag

Computed at

2025-02-27 12:05:40

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: agm047798248).

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 agm047798248
data_agm047798248
_cell_length_a     7.16144
_cell_length_b     7.16144
_cell_length_c     10.79914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.02119
_cell_volume       309.53764
_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 0.24917 0.75083 0.75000 1.00000
  Na2 Na 0.75083 0.24917 0.25000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Np2 Np 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.53811 0.46189 0.75000 1.00000
  Ag2 Ag 0.46189 0.53811 0.25000 1.00000
  Se1 Se 0.36354 0.63646 0.45430 1.00000
  Se2 Se 0.63646 0.36354 0.54570 1.00000
  Se3 Se 0.63646 0.36354 0.95430 1.00000
  Se4 Se 0.36354 0.63646 0.04570 1.00000
  Se5 Se 0.91825 0.08175 0.75000 1.00000
  Se6 Se 0.08175 0.91825 0.25000 1.00000
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