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Nd6As2PS3

Alexandria ALEX

Alex-ID: agm043033045 · Space group: C2/m (#12)

Basic Information

Formula
Nd6As2PS3
Alex-ID
agm043033045
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.63
ų
Cell a
7.2165
Å
Cell b
7.2165
Å
Cell c
7.1821
Å
α angle
80.33
°
β angle
99.67
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6As2PS3
Nd
6.00 · 50.0%
As
2.00 · 16.7%
P
1.00 · 8.3%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0085
eV/atom
Formation energy
-1.9748
eV/atom
Corrected total energy
-79.4227
eV
Raw total energy
-77.4323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2161
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_42_spg12

Decomposition

Nd3As2S Nd3PS2

Computed at

2025-03-23 06:56:35

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: agm043033045).

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 agm043033045
data_agm043033045
_cell_length_a     7.21649
_cell_length_b     7.21649
_cell_length_c     7.18213
_cell_angle_alpha  80.32697
_cell_angle_beta   99.67303
_cell_angle_gamma  60.15110
_cell_volume       305.63225
_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 0.41035 0.91706 0.24901 1.00000
  Nd2 Nd 0.24411 0.75589 0.75197 1.00000
  Nd3 Nd 0.58965 0.08294 0.75099 1.00000
  Nd4 Nd 0.08294 0.58965 0.24901 1.00000
  Nd5 Nd 0.75589 0.24411 0.24803 1.00000
  Nd6 Nd 0.91706 0.41035 0.75099 1.00000
  As1 As 0.33345 0.33345 0.00000 1.00000
  As2 As 0.66655 0.66655 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.16776 0.16776 0.50000 1.00000
  S2 S 0.83224 0.83224 0.50000 1.00000
  S3 S 0.50000 0.50000 0.50000 1.00000
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