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Nd6GeP2S3

Alexandria ALEX

Alex-ID: agm004595091 · Space group: C2/m (#12)

Basic Information

Formula
Nd6GeP2S3
Alex-ID
agm004595091
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.09
ų
Cell a
4.1591
Å
Cell b
8.2969
Å
Cell c
9.2883
Å
α angle
102.89
°
β angle
102.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6GeP2S3
Nd
6.00 · 50.0%
Ge
1.00 · 8.3%
P
2.00 · 16.7%
S
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-1.8791
eV/atom
Corrected total energy
-79.0032
eV
Raw total energy
-77.0128
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
3.9374
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Nd2PS Nd4GePS2

Computed at

2022-06-28 17:11:58.656963

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: agm004595091).

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 agm004595091
data_agm004595091
_cell_length_a     4.15915
_cell_length_b     8.29691
_cell_length_c     9.28829
_cell_angle_alpha  102.89239
_cell_angle_beta   102.93773
_cell_angle_gamma  90.00000
_cell_volume       304.08811
_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 0.33337 0.91244 0.66673 1.00000
  Nd2 Nd 0.66857 0.57895 0.33715 1.00000
  Nd3 Nd 0.66663 0.08756 0.33327 1.00000
  Nd4 Nd 0.00133 0.25112 0.00265 1.00000
  Nd5 Nd 0.99867 0.74888 0.99735 1.00000
  Nd6 Nd 0.33143 0.42105 0.66285 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  P1 P 0.83257 0.66551 0.66514 1.00000
  P2 P 0.16743 0.33449 0.33486 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83307 0.16802 0.66615 1.00000
  S3 S 0.16693 0.83198 0.33385 1.00000
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