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Cs(NpTe3)2

Alexandria ALEX

Alex-ID: agm097765751 · Space group: P1 (#1)

Basic Information

Formula
Cs(NpTe3)2
Alex-ID
agm097765751
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
342.85
ų
Cell a
4.6514
Å
Cell b
6.0042
Å
Cell c
12.2954
Å
α angle
91.33
°
β angle
88.75
°
γ angle
87.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(NpTe3)2
Cs
1.00 · 11.1%
Np
2.00 · 22.2%
Te
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1546
eV/atom
Formation energy
-0.5034
eV/atom
Corrected total energy
-50.1182
eV
Raw total energy
-50.1182
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0140
eV
DOS at Fermi level
21.1404
Total magnetisation
6.9849
μB

Additional Information

Prototype ID

AB2C6_3008_spg2

Decomposition

Cs2(NpTe2)3 Cs2Te3 NpTe3

Computed at

2025-04-07 08:10:23

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: agm097765751).

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 agm097765751
data_agm097765751
_cell_length_a     4.65137
_cell_length_b     6.00416
_cell_length_c     12.29538
_cell_angle_alpha  91.33495
_cell_angle_beta   88.75225
_cell_angle_gamma  87.40594
_cell_volume       342.84574
_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
  Cs1 Cs 0.95572 0.61582 0.62758 1.00000
  Np1 Np 0.00224 0.83333 0.06234 1.00000
  Np2 Np 0.96177 0.09540 0.35087 1.00000
  Te1 Te 0.52029 0.73376 0.89763 1.00000
  Te2 Te 0.45154 0.10139 0.51489 1.00000
  Te3 Te 0.22400 0.12817 0.81505 1.00000
  Te4 Te 0.47184 0.06431 0.18760 1.00000
  Te5 Te 0.94437 0.33262 0.00256 1.00000
  Te6 Te 0.96822 0.59520 0.29148 1.00000
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