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Tb3(NpS2)4

Alexandria ALEX

Alex-ID: agm005702098 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NpS2)4
Alex-ID
agm005702098
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.61
ų
Cell a
7.8125
Å
Cell b
7.8297
Å
Cell c
7.8297
Å
α angle
90.12
°
β angle
119.97
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NpS2)4
Tb
3.00 · 20.0%
Np
4.00 · 26.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0614
eV/atom
Formation energy
-1.9935
eV/atom
Corrected total energy
-128.5825
eV
Raw total energy
-123.2748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
38.0922
Total magnetisation
0.0101
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

Tb2S3 NpS Np2S

Computed at

2023-06-29 19:16:27.245696

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: agm005702098).

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 agm005702098
data_agm005702098
_cell_length_a     7.81248
_cell_length_b     7.82972
_cell_length_c     7.82972
_cell_angle_alpha  90.12336
_cell_angle_beta   119.96936
_cell_angle_gamma  119.96935
_cell_volume       338.61048
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.50000 0.00000 0.50000 1.00000
  Tb3 Tb 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.00000 0.50000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.00000 1.00000
  Np4 Np 0.00000 0.00000 0.50000 1.00000
  S1 S 0.50108 0.24966 0.24966 1.00000
  S2 S 1.00000 0.74731 0.25269 1.00000
  S3 S 0.00057 0.25157 0.25157 1.00000
  S4 S 0.50000 0.74907 0.25093 1.00000
  S5 S 0.50000 0.25093 0.74907 1.00000
  S6 S 0.99943 0.74843 0.74843 1.00000
  S7 S 0.00000 0.25269 0.74731 1.00000
  S8 S 0.49892 0.75034 0.75034 1.00000
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