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Cs3Th3NpTe8

Alexandria ALEX

Alex-ID: agm004699985 · Space group: R-3m (#166)

Basic Information

Formula
Cs3Th3NpTe8
Alex-ID
agm004699985
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
653.73
ų
Cell a
9.0463
Å
Cell b
9.0454
Å
Cell c
10.6010
Å
α angle
115.25
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Th3NpTe8
Cs
3.00 · 20.0%
Th
3.00 · 20.0%
Np
1.00 · 6.7%
Te
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.1184
eV/atom
Corrected total energy
-79.6861
eV
Raw total energy
-79.6861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
14.5752
Total magnetisation
4.8773
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

Cs2Th2Te5 Np2Te

Computed at

2023-02-24 11:02:14.991271

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: agm004699985).

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 agm004699985
data_agm004699985
_cell_length_a     9.04633
_cell_length_b     9.04538
_cell_length_c     10.60097
_cell_angle_alpha  115.25148
_cell_angle_beta   89.99803
_cell_angle_gamma  120.00570
_cell_volume       653.73033
_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 0.00000 0.50000 0.00000 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.50000 0.00000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.00000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.50000 1.00000
  Te1 Te 0.26681 0.53360 0.30056 1.00000
  Te2 Te 0.73319 0.46640 0.69944 1.00000
  Te3 Te 0.76677 0.53354 0.30530 1.00000
  Te4 Te 0.23323 0.46646 0.69470 1.00000
  Te5 Te 0.76683 0.03840 0.30530 1.00000
  Te6 Te 0.23317 0.96160 0.69470 1.00000
  Te7 Te 0.27157 0.03840 0.30530 1.00000
  Te8 Te 0.72843 0.96160 0.69470 1.00000
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