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Np(TeCl)2

Alexandria ALEX

Alex-ID: agm005876532 · Space group: C2/m (#12)

Basic Information

Formula
Np(TeCl)2
Alex-ID
agm005876532
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
332.18
ų
Cell a
6.9763
Å
Cell b
7.5807
Å
Cell c
7.8317
Å
α angle
78.58
°
β angle
63.55
°
γ angle
63.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Np(TeCl)2
Np
2.00 · 20.0%
Te
4.00 · 40.0%
Cl
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0494
eV/atom
Formation energy
-1.2485
eV/atom
Corrected total energy
-55.9490
eV
Raw total energy
-55.9490
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
20.4543
Total magnetisation
7.0328
μB

Additional Information

Prototype ID

AB2C2_2597_spg12

Decomposition

NpTe3 NpCl3 Te

Computed at

2023-08-05 15:22:46.276122

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: agm005876532).

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 agm005876532
data_agm005876532
_cell_length_a     6.97633
_cell_length_b     7.58067
_cell_length_c     7.83167
_cell_angle_alpha  78.58120
_cell_angle_beta   63.55154
_cell_angle_gamma  63.60831
_cell_volume       332.18046
_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
  Np1 Np 0.15962 0.50000 0.68076 1.00000
  Np2 Np 0.84038 0.50000 0.31924 1.00000
  Te1 Te 0.12079 0.16133 1.00000 1.00000
  Te2 Te 0.87921 0.83867 0.00000 1.00000
  Te3 Te 0.62771 0.64960 1.00000 1.00000
  Te4 Te 0.37229 0.35040 0.00000 1.00000
  Cl1 Cl 0.02104 0.26870 0.56645 1.00000
  Cl2 Cl 0.41251 0.73130 0.56645 1.00000
  Cl3 Cl 0.97896 0.73130 0.43355 1.00000
  Cl4 Cl 0.58749 0.26870 0.43355 1.00000
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