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NpTl(PbO3)2

Alexandria ALEX

Alex-ID: agm090475871 · Space group: Cm (#8)

Basic Information

Formula
NpTl(PbO3)2
Alex-ID
agm090475871
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
193.38
ų
Cell a
4.2243
Å
Cell b
6.9645
Å
Cell c
6.9662
Å
α angle
109.35
°
β angle
90.09
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTl(PbO3)2
Np
1.00 · 10.0%
Tl
1.00 · 10.0%
Pb
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-2.1600
eV/atom
Corrected total energy
-74.0729
eV
Raw total energy
-69.8592
eV

Electronic Structure

Indirect band gap
0.7206
eV
Direct band gap
0.7206
eV
DOS at Fermi level
-0.2786
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2979_spg8

Decomposition

NpPb2O5 Tl15PbO24 NpTl4O5 PbO

Computed at

2025-03-23 06:25:32

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: agm090475871).

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 agm090475871
data_agm090475871
_cell_length_a     4.22434
_cell_length_b     6.96448
_cell_length_c     6.96621
_cell_angle_alpha  109.34541
_cell_angle_beta   90.09133
_cell_angle_gamma  89.93640
_cell_volume       193.37598
_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 0.38822 0.08249 0.91763 1.00000
  Tl1 Tl 0.41631 0.59972 0.39993 1.00000
  Pb1 Pb 0.92112 0.07495 0.41176 1.00000
  Pb2 Pb 0.92028 0.58797 0.92485 1.00000
  O1 O 0.38712 0.13176 0.21433 1.00000
  O2 O 0.38692 0.78577 0.86830 1.00000
  O3 O 0.91590 0.74295 0.25676 1.00000
  O4 O 0.88940 0.08461 0.91577 1.00000
  O5 O 0.38720 0.02765 0.61813 1.00000
  O6 O 0.38753 0.38212 0.97253 1.00000
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