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Th3Np4

Alexandria ALEX

Alex-ID: agm009485960 · Space group: C2/m (#12)

Basic Information

Formula
Th3Np4
Alex-ID
agm009485960
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.59
ų
Cell a
5.9252
Å
Cell b
5.9252
Å
Cell c
8.0684
Å
α angle
86.22
°
β angle
86.22
°
γ angle
38.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th3Np4
Th
3.00 · 42.9%
Np
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2274
eV/atom
Formation energy
0.2274
eV/atom
Corrected total energy
-72.4380
eV
Raw total energy
-72.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.4966
Total magnetisation
2.3275
μB

Additional Information

Prototype ID

A3B4_1854_spg12

Decomposition

Np Th

Computed at

2024-03-18 21:11:34

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: agm009485960).

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 agm009485960
data_agm009485960
_cell_length_a     5.92520
_cell_length_b     5.92520
_cell_length_c     8.06837
_cell_angle_alpha  86.21919
_cell_angle_beta   86.21919
_cell_angle_gamma  38.67789
_cell_volume       176.59054
_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 0.28883 0.28883 0.32300 1.00000
  Th2 Th 0.00000 0.00000 0.50000 1.00000
  Th3 Th 0.71117 0.71117 0.67700 1.00000
  Np1 Np 0.58940 0.58940 0.17117 1.00000
  Np2 Np 0.41060 0.41060 0.82883 1.00000
  Np3 Np 0.11034 0.11034 0.99275 1.00000
  Np4 Np 0.88966 0.88966 0.00725 1.00000
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