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Th2Np7

Alexandria ALEX

Alex-ID: agm009557286 · Space group: P-1 (#2)

Basic Information

Formula
Th2Np7
Alex-ID
agm009557286
Elements
2
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
196.10
ų
Cell a
3.6135
Å
Cell b
5.8234
Å
Cell c
9.5753
Å
α angle
86.96
°
β angle
91.84
°
γ angle
77.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th2Np7
Th
2.00 · 22.2%
Np
7.00 · 77.8%

Energy & Stability

Energy above hull
0.2025
eV/atom
Formation energy
0.2025
eV/atom
Corrected total energy
-103.6073
eV
Raw total energy
-103.6073
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.5354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_147_spg1

Decomposition

Np Th

Computed at

2024-03-19 00:05:48

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: agm009557286).

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 agm009557286
data_agm009557286
_cell_length_a     3.61346
_cell_length_b     5.82343
_cell_length_c     9.57532
_cell_angle_alpha  86.96005
_cell_angle_beta   91.84237
_cell_angle_gamma  77.31357
_cell_volume       196.09674
_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 0.14935 0.22321 0.41711 1.00000
  Th2 Th 0.85065 0.77679 0.58289 1.00000
  Np1 Np 0.42888 0.61980 0.27085 1.00000
  Np2 Np 0.57112 0.38020 0.72915 1.00000
  Np3 Np 0.83935 0.90656 0.23835 1.00000
  Np4 Np 0.16065 0.09344 0.76165 1.00000
  Np5 Np 0.28969 0.40056 0.06945 1.00000
  Np6 Np 0.71031 0.59944 0.93055 1.00000
  Np7 Np 0.00000 0.00000 0.00000 1.00000
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