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NpAg5Se6

Alexandria ALEX

Alex-ID: agm003676519 · Space group: C2/m (#12)

Basic Information

Formula
NpAg5Se6
Alex-ID
agm003676519
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.04
ų
Cell a
6.8874
Å
Cell b
7.1615
Å
Cell c
6.8363
Å
α angle
58.41
°
β angle
79.72
°
γ angle
70.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAg5Se6
Np
1.00 · 8.3%
Ag
5.00 · 41.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0419
eV/atom
Formation energy
-0.2909
eV/atom
Corrected total energy
-51.6310
eV
Raw total energy
-51.6310
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.8891
Total magnetisation
2.0001
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AgSe2 NpSe3 Ag2Se

Computed at

2022-04-10 03:08:28.726128

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: agm003676519).

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 agm003676519
data_agm003676519
_cell_length_a     6.88739
_cell_length_b     7.16152
_cell_length_c     6.83625
_cell_angle_alpha  58.41319
_cell_angle_beta   79.71752
_cell_angle_gamma  70.07511
_cell_volume       270.04283
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.13945 0.72110 1.00000
  Ag2 Ag 0.00000 0.31884 0.36231 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.68116 0.63769 1.00000
  Ag5 Ag 0.50000 0.86055 0.27890 1.00000
  Se1 Se 0.73067 0.06557 0.32938 1.00000
  Se2 Se 0.26933 0.60504 0.32938 1.00000
  Se3 Se 0.20561 0.28295 0.00000 1.00000
  Se4 Se 0.79439 0.71705 1.00000 1.00000
  Se5 Se 0.73067 0.39496 0.67062 1.00000
  Se6 Se 0.26933 0.93443 0.67062 1.00000
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