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ThNpIn6

Alexandria ALEX

Alex-ID: agm005776285 · Space group: P4/mmm (#123)

Basic Information

Formula
ThNpIn6
Alex-ID
agm005776285
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
206.56
ų
Cell a
4.6860
Å
Cell b
4.6860
Å
Cell c
9.4069
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThNpIn6
Th
1.00 · 12.5%
Np
1.00 · 12.5%
In
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.1532
eV/atom
Corrected total energy
-38.2064
eV
Raw total energy
-38.2064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7211
Total magnetisation
4.2793
μB

Additional Information

Prototype ID

ABC6_19_spg123

Decomposition

ThIn3 In Np

Computed at

2023-07-24 21:40:52.363549

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: agm005776285).

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 agm005776285
data_agm005776285
_cell_length_a     4.68602
_cell_length_b     4.68602
_cell_length_c     9.40688
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       206.56364
_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 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.50000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.00000 0.25700 1.00000
  In4 In 0.50000 0.00000 0.74300 1.00000
  In5 In 0.00000 0.50000 0.25700 1.00000
  In6 In 0.00000 0.50000 0.74300 1.00000
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