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Th3NpPb12

Alexandria ALEX

Alex-ID: agm044440677 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Th3NpPb12
Alex-ID
agm044440677
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
467.45
ų
Cell a
4.9243
Å
Cell b
4.9243
Å
Cell c
19.2768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3NpPb12
Th
3.00 · 18.8%
Np
1.00 · 6.3%
Pb
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-0.1566
eV/atom
Corrected total energy
-82.2143
eV
Raw total energy
-82.2143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7676
Total magnetisation
4.3078
μB

Additional Information

Prototype ID

AB3C12_5_spg123

Decomposition

ThPb3 Pb Np

Computed at

2024-10-25 21:34:10.297733

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: agm044440677).

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 agm044440677
data_agm044440677
_cell_length_a     4.92434
_cell_length_b     4.92434
_cell_length_c     19.27684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       467.44628
_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
  Th1 Th 0.50000 0.50000 0.24836 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.50000 0.75164 1.00000
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.24764 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.00000 0.00000 0.75236 1.00000
  Pb5 Pb 0.00000 0.50000 0.12201 1.00000
  Pb6 Pb 0.00000 0.50000 0.37401 1.00000
  Pb7 Pb 0.00000 0.50000 0.62599 1.00000
  Pb8 Pb 0.00000 0.50000 0.87799 1.00000
  Pb9 Pb 0.50000 0.00000 0.12201 1.00000
  Pb10 Pb 0.50000 0.00000 0.37401 1.00000
  Pb11 Pb 0.50000 0.00000 0.62599 1.00000
  Pb12 Pb 0.50000 0.00000 0.87799 1.00000
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