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Th(NpTe3)2

Alexandria ALEX

Alex-ID: agm005663736 · Space group: C2/c (#15)

Basic Information

Formula
Th(NpTe3)2
Alex-ID
agm005663736
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
565.96
ų
Cell a
7.2399
Å
Cell b
9.5587
Å
Cell c
9.5587
Å
α angle
65.44
°
β angle
73.41
°
γ angle
73.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Th(NpTe3)2
Th
2.00 · 11.1%
Np
4.00 · 22.2%
Te
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0909
eV/atom
Formation energy
-0.7322
eV/atom
Corrected total energy
-117.4871
eV
Raw total energy
-117.4871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
36.8229
Total magnetisation
16.0064
μB

Additional Information

Prototype ID

AB2C6_2156_spg15

Decomposition

ThTe2 NpTe2

Computed at

2023-07-09 20:05:23.985202

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: agm005663736).

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 agm005663736
data_agm005663736
_cell_length_a     7.23989
_cell_length_b     9.55873
_cell_length_c     9.55873
_cell_angle_alpha  65.43983
_cell_angle_beta   73.41210
_cell_angle_gamma  73.41211
_cell_volume       565.95697
_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 0.25000 0.32926 0.67074 1.00000
  Th2 Th 0.75000 0.67074 0.32926 1.00000
  Np1 Np 0.96312 0.77503 0.75737 1.00000
  Np2 Np 0.53688 0.24263 0.22497 1.00000
  Np3 Np 0.03688 0.22497 0.24263 1.00000
  Np4 Np 0.46312 0.75737 0.77503 1.00000
  Te1 Te 0.32340 0.68451 0.52694 1.00000
  Te2 Te 0.17660 0.47306 0.31549 1.00000
  Te3 Te 0.67660 0.31549 0.47306 1.00000
  Te4 Te 0.82340 0.52694 0.68451 1.00000
  Te5 Te 0.79236 0.93465 0.43849 1.00000
  Te6 Te 0.70764 0.56151 0.06535 1.00000
  Te7 Te 0.20764 0.06535 0.56151 1.00000
  Te8 Te 0.29236 0.43849 0.93465 1.00000
  Te9 Te 0.07367 0.83308 0.02859 1.00000
  Te10 Te 0.42633 0.97141 0.16692 1.00000
  Te11 Te 0.92633 0.16692 0.97141 1.00000
  Te12 Te 0.57367 0.02859 0.83308 1.00000
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