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Nd8As7S

Alexandria ALEX

Alex-ID: agm046971288 · Space group: Fm-3m (#225)

Basic Information

Formula
Nd8As7S
Alex-ID
agm046971288
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
434.69
ų
Cell a
8.5028
Å
Cell b
8.5028
Å
Cell c
8.5028
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8As7S
Nd
8.00 · 50.0%
As
7.00 · 43.8%
S
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0003
eV/atom
Formation energy
-1.6372
eV/atom
Corrected total energy
-101.0490
eV
Raw total energy
-100.3856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8329
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

Nd6As5S NdAs

Computed at

2024-12-06 09:06:35

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: agm046971288).

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 agm046971288
data_agm046971288
_cell_length_a     8.50284
_cell_length_b     8.50284
_cell_length_c     8.50284
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       434.68776
_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 0.25006 0.74994 0.25006 1.00000
  Nd2 Nd 0.25006 0.25006 0.74994 1.00000
  Nd3 Nd 0.75000 0.75000 0.75000 1.00000
  Nd4 Nd 0.25006 0.74994 0.74994 1.00000
  Nd5 Nd 0.74994 0.25006 0.25006 1.00000
  Nd6 Nd 0.25000 0.25000 0.25000 1.00000
  Nd7 Nd 0.74994 0.74994 0.25006 1.00000
  Nd8 Nd 0.74994 0.25006 0.74994 1.00000
  As1 As 0.50000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.00000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  As4 As 0.50000 0.00000 0.50000 1.00000
  As5 As 0.00000 0.00000 0.50000 1.00000
  As6 As 0.00000 0.50000 0.00000 1.00000
  As7 As 0.00000 0.50000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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