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NpAg2Se3

Alexandria ALEX

Alex-ID: agm005756583 · Space group: P31m (#157)

Basic Information

Formula
NpAg2Se3
Alex-ID
agm005756583
Elements
3
Sites
12
Space group
P31m (#157)
Crystal system
trigonal
Volume
315.92
ų
Cell a
6.8759
Å
Cell b
7.2889
Å
Cell c
7.2815
Å
α angle
59.96
°
β angle
90.08
°
γ angle
90.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAg2Se3
Np
2.00 · 16.7%
Ag
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.5730
eV/atom
Corrected total energy
-65.1063
eV
Raw total energy
-65.1063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0163
eV
DOS at Fermi level
15.8483
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_2867_spg8

Decomposition

Np2Se5 Ag2Se Ag

Computed at

2023-08-24 23:08:42.983261

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: agm005756583).

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 agm005756583
data_agm005756583
_cell_length_a     6.87590
_cell_length_b     7.28891
_cell_length_c     7.28154
_cell_angle_alpha  59.96201
_cell_angle_beta   90.08284
_cell_angle_gamma  90.16737
_cell_volume       315.92018
_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 0.54704 0.29285 0.83247 1.00000
  Np2 Np 0.54705 0.62636 0.16541 1.00000
  Ag1 Ag 0.93506 0.96040 0.84154 1.00000
  Ag2 Ag 0.93516 0.30300 0.15639 1.00000
  Ag3 Ag 0.93515 0.61770 0.49894 1.00000
  Ag4 Ag 0.35752 0.95805 0.49916 1.00000
  Se1 Se 0.76665 0.62616 0.83276 1.00000
  Se2 Se 0.31650 0.31881 0.13931 1.00000
  Se3 Se 0.76662 0.96000 0.16513 1.00000
  Se4 Se 0.31624 0.59844 0.49893 1.00000
  Se5 Se 0.31638 0.95918 0.85880 1.00000
  Se6 Se 0.76633 0.29401 0.49895 1.00000
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