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Th5Np4

Alexandria ALEX

Alex-ID: agm009752489 · Space group: C2/m (#12)

Basic Information

Formula
Th5Np4
Alex-ID
agm009752489
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.09
ų
Cell a
8.8834
Å
Cell b
8.8834
Å
Cell c
8.6317
Å
α angle
67.99
°
β angle
67.99
°
γ angle
22.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th5Np4
Th
5.00 · 55.6%
Np
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2393
eV/atom
Formation energy
0.2393
eV/atom
Corrected total energy
-86.7215
eV
Raw total energy
-86.7215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
19.1831
Total magnetisation
0.9074
μB

Additional Information

Prototype ID

A4B5_119_spg12

Decomposition

Np Th

Computed at

2024-04-20 02:28:56.903536

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: agm009752489).

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 agm009752489
data_agm009752489
_cell_length_a     8.88337
_cell_length_b     8.88337
_cell_length_c     8.63173
_cell_angle_alpha  67.98889
_cell_angle_beta   67.98889
_cell_angle_gamma  22.42108
_cell_volume       240.09249
_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 0.89883 0.89883 0.17438 1.00000
  Th2 Th 0.10117 0.10117 0.82562 1.00000
  Th3 Th 0.68205 0.68205 0.43113 1.00000
  Th4 Th 0.31795 0.31795 0.56887 1.00000
  Th5 Th 0.00000 0.00000 0.50000 1.00000
  Np1 Np 0.19968 0.19968 0.10941 1.00000
  Np2 Np 0.80032 0.80032 0.89059 1.00000
  Np3 Np 0.59468 0.59468 0.14619 1.00000
  Np4 Np 0.40532 0.40532 0.85381 1.00000
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