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Tb2Np5S12

Alexandria ALEX

Alex-ID: agm005668982 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Np5S12
Alex-ID
agm005668982
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
484.33
ų
Cell a
7.8274
Å
Cell b
8.0803
Å
Cell c
9.3633
Å
α angle
108.10
°
β angle
90.00
°
γ angle
118.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Np5S12
Tb
2.00 · 10.5%
Np
5.00 · 26.3%
S
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1479
eV/atom
Formation energy
-1.8336
eV/atom
Corrected total energy
-158.3359
eV
Raw total energy
-150.3744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
43.0222
Total magnetisation
11.0984
μB

Additional Information

Prototype ID

A2B5C12_277_spg12

Decomposition

NpS2 Np3S5 Tb2S3

Computed at

2023-06-26 11:46:26.626411

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: agm005668982).

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 agm005668982
data_agm005668982
_cell_length_a     7.82736
_cell_length_b     8.08033
_cell_length_c     9.36326
_cell_angle_alpha  108.10126
_cell_angle_beta   90.00000
_cell_angle_gamma  118.96966
_cell_volume       484.33286
_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
  Tb1 Tb 0.75419 0.00000 0.00000 1.00000
  Tb2 Tb 0.24581 1.00000 1.00000 1.00000
  Np1 Np 0.30500 0.60999 0.61975 1.00000
  Np2 Np 0.26651 0.53302 0.04129 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  Np4 Np 0.73349 0.46698 0.95871 1.00000
  Np5 Np 0.69500 0.39001 0.38025 1.00000
  S1 S 0.93660 0.87320 0.16093 1.00000
  S2 S 0.07409 0.59629 0.84602 1.00000
  S3 S 0.52220 0.59629 0.84602 1.00000
  S4 S 0.08633 0.72540 0.49596 1.00000
  S5 S 0.63908 0.72540 0.49596 1.00000
  S6 S 0.52271 0.04543 0.81143 1.00000
  S7 S 0.47729 0.95457 0.18857 1.00000
  S8 S 0.91367 0.27460 0.50404 1.00000
  S9 S 0.36092 0.27460 0.50404 1.00000
  S10 S 0.92591 0.40371 0.15398 1.00000
  S11 S 0.47780 0.40371 0.15398 1.00000
  S12 S 0.06340 0.12680 0.83907 1.00000
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