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Cs2Np(PbO3)2

Alexandria ALEX

Alex-ID: agm004582736 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Np(PbO3)2
Alex-ID
agm004582736
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.30
ų
Cell a
6.2754
Å
Cell b
6.2754
Å
Cell c
7.3006
Å
α angle
98.76
°
β angle
98.76
°
γ angle
115.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(PbO3)2
Cs
2.00 · 18.2%
Np
1.00 · 9.1%
Pb
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0757
eV/atom
Formation energy
-2.2726
eV/atom
Corrected total energy
-76.8184
eV
Raw total energy
-72.6046
eV

Electronic Structure

Indirect band gap
0.7301
eV
Direct band gap
0.7307
eV
DOS at Fermi level
-0.2130
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Cs2NpO4 PbO

Computed at

2022-06-24 12:14:53.469917

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: agm004582736).

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 agm004582736
data_agm004582736
_cell_length_a     6.27543
_cell_length_b     6.27543
_cell_length_c     7.30061
_cell_angle_alpha  98.76308
_cell_angle_beta   98.76308
_cell_angle_gamma  115.24673
_cell_volume       249.29629
_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
  Cs1 Cs 0.81724 0.18276 0.00000 1.00000
  Cs2 Cs 0.18276 0.81724 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.32779 0.67221 0.50000 1.00000
  Pb2 Pb 0.67221 0.32779 0.50000 1.00000
  O1 O 0.83030 0.83030 0.68054 1.00000
  O2 O 0.03913 0.34288 0.65906 1.00000
  O3 O 0.16970 0.16970 0.31946 1.00000
  O4 O 0.34288 0.03913 0.65906 1.00000
  O5 O 0.96087 0.65712 0.34094 1.00000
  O6 O 0.65712 0.96087 0.34094 1.00000
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