Navigation

HEAS Data Platform · Materials Science Database

Cs2Np(ZnTe2)2

Alexandria ALEX

Alex-ID: agm004560269 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Np(ZnTe2)2
Alex-ID
agm004560269
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
331.55
ų
Cell a
4.6573
Å
Cell b
8.9481
Å
Cell c
8.6619
Å
α angle
106.86
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Np(ZnTe2)2
Cs
2.00 · 22.2%
Np
1.00 · 11.1%
Zn
2.00 · 22.2%
Te
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-0.6809
eV/atom
Corrected total energy
-35.9051
eV
Raw total energy
-35.9051
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
10.4461
Total magnetisation
4.6451
μB

Additional Information

Prototype ID

AB2C2D4_387_spg12

Decomposition

CsNpZnTe3 Cs2ZnTe2 NpZn12 ZnTe

Computed at

2022-06-19 23:53:13.484825

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: agm004560269).

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 agm004560269
data_agm004560269
_cell_length_a     4.65727
_cell_length_b     8.94808
_cell_length_c     8.66188
_cell_angle_alpha  106.85616
_cell_angle_beta   105.59511
_cell_angle_gamma  90.00000
_cell_volume       331.55318
_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 0.13282 0.55741 0.26565 1.00000
  Cs2 Cs 0.86718 0.44259 0.73435 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.66779 0.98520 0.33559 1.00000
  Zn2 Zn 0.33221 0.01480 0.66441 1.00000
  Te1 Te 0.20262 0.15724 0.40525 1.00000
  Te2 Te 0.79738 0.84276 0.59475 1.00000
  Te3 Te 0.51575 0.76665 0.03150 1.00000
  Te4 Te 0.48425 0.23335 0.96850 1.00000
Get direct link