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TbNp2CuS5

Alexandria ALEX

Alex-ID: agm005158013 · Space group: Cmc2_1 (#36)

Basic Information

Formula
TbNp2CuS5
Alex-ID
agm005158013
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
364.43
ų
Cell a
3.8001
Å
Cell b
8.3910
Å
Cell c
11.7337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNp2CuS5
Tb
2.00 · 11.1%
Np
4.00 · 22.2%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.7321
eV/atom
Corrected total energy
-141.8001
eV
Raw total energy
-135.1655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
33.2961
Total magnetisation
15.8589
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

Np3S5 Np3CuS6 Tb2S3 Cu

Computed at

2023-01-19 13:53:09.355264

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: agm005158013).

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 agm005158013
data_agm005158013
_cell_length_a     3.80007
_cell_length_b     8.39105
_cell_length_c     11.73372
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08733
_cell_volume       364.42974
_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 0.81909 0.63818 0.52690 1.00000
  Tb2 Tb 0.18091 0.36182 0.02690 1.00000
  Np1 Np 0.88940 0.77881 0.84731 1.00000
  Np2 Np 0.11638 0.23276 0.69159 1.00000
  Np3 Np 0.11060 0.22119 0.34731 1.00000
  Np4 Np 0.88362 0.76724 0.19159 1.00000
  Cu1 Cu 0.55060 0.10119 0.92361 1.00000
  Cu2 Cu 0.44940 0.89881 0.42361 1.00000
  S1 S 0.34708 0.69417 0.01904 1.00000
  S2 S 0.68506 0.37012 0.85657 1.00000
  S3 S 0.49436 0.98872 0.74853 1.00000
  S4 S 0.30176 0.60351 0.69291 1.00000
  S5 S 0.98771 0.97542 0.51751 1.00000
  S6 S 0.65292 0.30583 0.51904 1.00000
  S7 S 0.31494 0.62988 0.35657 1.00000
  S8 S 0.50564 0.01128 0.24853 1.00000
  S9 S 0.69824 0.39649 0.19291 1.00000
  S10 S 0.01229 0.02458 0.01751 1.00000
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