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NpAgPb2Se5

Alexandria ALEX

Alex-ID: agm005156189 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
NpAgPb2Se5
Alex-ID
agm005156189
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
518.01
ų
Cell a
4.1841
Å
Cell b
9.2700
Å
Cell c
13.7089
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpAgPb2Se5
Np
2.00 · 11.1%
Ag
2.00 · 11.1%
Pb
4.00 · 22.2%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-0.5982
eV/atom
Corrected total energy
-92.0914
eV
Raw total energy
-92.0914
eV

Electronic Structure

Indirect band gap
0.0359
eV
Direct band gap
0.0755
eV
DOS at Fermi level
10.5304
Total magnetisation
3.9848
μB

Additional Information

Prototype ID

ABC2D5_210_spg36

Decomposition

Np2Se5 Ag2Se PbSe

Computed at

2023-01-19 13:54:21.638102

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: agm005156189).

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 agm005156189
data_agm005156189
_cell_length_a     4.18413
_cell_length_b     9.27004
_cell_length_c     13.70885
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.04286
_cell_volume       518.00771
_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 0.78087 0.56174 0.53079 1.00000
  Np2 Np 0.21913 0.43826 0.03079 1.00000
  Ag1 Ag 0.57527 0.15054 0.94683 1.00000
  Ag2 Ag 0.42473 0.84946 0.44683 1.00000
  Pb1 Pb 0.89572 0.79144 0.78826 1.00000
  Pb2 Pb 0.09854 0.19709 0.64654 1.00000
  Pb3 Pb 0.10428 0.20856 0.28826 1.00000
  Pb4 Pb 0.90146 0.80291 0.14654 1.00000
  Se1 Se 0.36990 0.73980 0.99960 1.00000
  Se2 Se 0.71741 0.43482 0.89784 1.00000
  Se3 Se 0.50688 0.01375 0.77910 1.00000
  Se4 Se 0.26598 0.53196 0.66781 1.00000
  Se5 Se 0.92961 0.85921 0.56721 1.00000
  Se6 Se 0.63010 0.26020 0.49960 1.00000
  Se7 Se 0.28259 0.56518 0.39784 1.00000
  Se8 Se 0.49312 0.98625 0.27910 1.00000
  Se9 Se 0.73402 0.46804 0.16781 1.00000
  Se10 Se 0.07039 0.14079 0.06721 1.00000
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