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Nd5AsS4

Alexandria ALEX

Alex-ID: agm059492402 · Space group: R-3m (#166)

Basic Information

Formula
Nd5AsS4
Alex-ID
agm059492402
Elements
3
Sites
10
Space group
R-3m (#166)
Crystal system
trigonal
Volume
245.73
ų
Cell a
16.7704
Å
Cell b
16.7704
Å
Cell c
16.7704
Å
α angle
14.16
°
β angle
14.16
°
γ angle
14.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd5AsS4
Nd
5.00 · 50.0%
As
1.00 · 10.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-2.2011
eV/atom
Corrected total energy
-67.0321
eV
Raw total energy
-64.3783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1838
eV
DOS at Fermi level
2.9838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_122_spg8

Decomposition

Nd6AsS5 Nd4AsS3

Computed at

2025-03-09 08:28:51

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: agm059492402).

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 agm059492402
data_agm059492402
_cell_length_a     16.77037
_cell_length_b     16.77037
_cell_length_c     16.77037
_cell_angle_alpha  14.16113
_cell_angle_beta   14.16113
_cell_angle_gamma  14.16113
_cell_volume       245.72693
_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
  Nd1 Nd 0.20151 0.20151 0.20151 1.00000
  Nd2 Nd 0.60204 0.60204 0.60204 1.00000
  Nd3 Nd 0.00000 0.00000 0.00000 1.00000
  Nd4 Nd 0.39796 0.39796 0.39796 1.00000
  Nd5 Nd 0.79849 0.79849 0.79849 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  S1 S 0.90208 0.90208 0.90208 1.00000
  S2 S 0.30072 0.30072 0.30072 1.00000
  S3 S 0.69928 0.69928 0.69928 1.00000
  S4 S 0.09792 0.09792 0.09792 1.00000
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