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Cs2NpTe3

Alexandria ALEX

Alex-ID: agm005758684 · Space group: C2/m (#12)

Basic Information

Formula
Cs2NpTe3
Alex-ID
agm005758684
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
540.97
ų
Cell a
8.3821
Å
Cell b
8.3660
Å
Cell c
9.3610
Å
α angle
81.20
°
β angle
72.21
°
γ angle
59.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2NpTe3
Cs
4.00 · 33.3%
Np
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-0.8857
eV/atom
Corrected total energy
-58.7857
eV
Raw total energy
-58.7857
eV

Electronic Structure

Indirect band gap
0.0041
eV
Direct band gap
0.0041
eV
DOS at Fermi level
20.6602
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

Cs2NpTe3

Computed at

2023-08-25 06:26:05.686084

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: agm005758684).

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 agm005758684
data_agm005758684
_cell_length_a     8.38214
_cell_length_b     8.36598
_cell_length_c     9.36102
_cell_angle_alpha  81.19777
_cell_angle_beta   72.21428
_cell_angle_gamma  59.93603
_cell_volume       540.97345
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.50000 0.00000 0.50000 1.00000
  Cs3 Cs 0.14993 0.70014 0.50000 1.00000
  Cs4 Cs 0.85007 0.29986 0.50000 1.00000
  Np1 Np 0.66813 0.66374 0.00000 1.00000
  Np2 Np 0.33187 0.33626 1.00000 1.00000
  Te1 Te 0.45873 0.60913 0.80370 1.00000
  Te2 Te 0.32406 1.00000 0.19033 1.00000
  Te3 Te 0.54127 0.39087 0.19630 1.00000
  Te4 Te 0.93214 0.60913 0.19630 1.00000
  Te5 Te 0.06786 0.39087 0.80370 1.00000
  Te6 Te 0.67594 0.00000 0.80967 1.00000
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