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NpTlCuS3

Alexandria ALEX

Alex-ID: agm024508808 · Space group: Cmcm (#63)

Basic Information

Formula
NpTlCuS3
Alex-ID
agm024508808
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
288.80
ų
Cell a
7.3828
Å
Cell b
7.3828
Å
Cell c
10.2477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
148.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NpTlCuS3
Np
2.00 · 16.7%
Tl
2.00 · 16.7%
Cu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2092
eV/atom
Corrected total energy
-78.2092
eV
Raw total energy
-74.2284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
19.1051
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

NpTlCuS3

Computed at

2024-10-26 05:18:37.693615

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: agm024508808).

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 agm024508808
data_agm024508808
_cell_length_a     7.38282
_cell_length_b     7.38282
_cell_length_c     10.24765
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  148.86578
_cell_volume       288.79959
_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
  Np1 Np 0.50000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.75281 0.24719 0.25000 1.00000
  Tl2 Tl 0.24719 0.75281 0.75000 1.00000
  Cu1 Cu 0.03433 0.96567 0.25000 1.00000
  Cu2 Cu 0.96567 0.03433 0.75000 1.00000
  S1 S 0.87935 0.12065 0.93985 1.00000
  S2 S 0.12065 0.87935 0.06015 1.00000
  S3 S 0.12065 0.87935 0.43985 1.00000
  S4 S 0.87935 0.12065 0.56015 1.00000
  S5 S 0.44113 0.55887 0.25000 1.00000
  S6 S 0.55887 0.44113 0.75000 1.00000
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