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ThNp4N5

Alexandria ALEX

Alex-ID: agm063755969 · Space group: Immm (#71)

Basic Information

Formula
ThNp4N5
Alex-ID
agm063755969
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
151.37
ų
Cell a
9.2534
Å
Cell b
9.2534
Å
Cell c
9.2534
Å
α angle
158.28
°
β angle
148.86
°
γ angle
38.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNp4N5
Th
1.00 · 10.0%
Np
4.00 · 40.0%
N
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0264
eV/atom
Formation energy
-1.3589
eV/atom
Corrected total energy
-112.5364
eV
Raw total energy
-112.5364
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
20.2091
Total magnetisation
13.2532
μB

Additional Information

Prototype ID

AB4C5_203_spg12

Decomposition

NpN ThN

Computed at

2024-10-16 07:16:07.717925

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: agm063755969).

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 agm063755969
data_agm063755969
_cell_length_a     9.25336
_cell_length_b     9.25336
_cell_length_c     9.25336
_cell_angle_alpha  158.28387
_cell_angle_beta   148.86340
_cell_angle_gamma  38.28252
_cell_volume       151.37251
_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 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.60149 0.10149 0.50000 1.00000
  Np2 Np 0.20263 0.70263 0.50000 1.00000
  Np3 Np 0.79737 0.29737 0.50000 1.00000
  Np4 Np 0.39851 0.89851 0.50000 1.00000
  N1 N 0.89177 0.89177 0.00000 1.00000
  N2 N 0.69857 0.69857 0.00000 1.00000
  N3 N 0.30143 0.30143 0.00000 1.00000
  N4 N 0.50000 0.50000 0.00000 1.00000
  N5 N 0.10823 0.10823 0.00000 1.00000
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