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Nd4S3Cl

Alexandria ALEX

Alex-ID: agm006038604 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Nd4S3Cl
Alex-ID
agm006038604
Elements
3
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
389.49
ų
Cell a
4.0438
Å
Cell b
4.0438
Å
Cell c
27.5028
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4S3Cl
S
6.00 · 37.5%
Nd
8.00 · 50.0%
Cl
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-2.1800
eV/atom
Corrected total energy
-100.3307
eV
Raw total energy
-96.3500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0278
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C4_75_spg194

Decomposition

Nd8S7 Nd2SCl2 Nd

Computed at

2023-10-06 08:56:06.352788

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: agm006038604).

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 agm006038604
data_agm006038604
_cell_length_a     4.04384
_cell_length_b     4.04384
_cell_length_c     27.50278
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       389.48956
_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
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.00000 0.00000 0.50000 1.00000
  S3 S 0.33333 0.66667 0.87858 1.00000
  S4 S 0.66667 0.33333 0.12142 1.00000
  S5 S 0.66667 0.33333 0.37858 1.00000
  S6 S 0.33333 0.66667 0.62142 1.00000
  Nd1 Nd 0.66667 0.33333 0.93628 1.00000
  Nd2 Nd 0.33333 0.66667 0.06372 1.00000
  Nd3 Nd 0.33333 0.66667 0.43628 1.00000
  Nd4 Nd 0.66667 0.33333 0.56372 1.00000
  Nd5 Nd 0.00000 0.00000 0.82389 1.00000
  Nd6 Nd 0.00000 0.00000 0.17611 1.00000
  Nd7 Nd 0.00000 0.00000 0.32389 1.00000
  Nd8 Nd 0.00000 0.00000 0.67611 1.00000
  Cl1 Cl 0.66667 0.33333 0.75000 1.00000
  Cl2 Cl 0.33333 0.66667 0.25000 1.00000
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