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Nd8GeS5

Alexandria ALEX

Alex-ID: agm006116512 · Space group: I-4 (#82)

Basic Information

Formula
Nd8GeS5
Alex-ID
agm006116512
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
370.50
ų
Cell a
7.9296
Å
Cell b
7.9296
Å
Cell c
7.9296
Å
α angle
103.73
°
β angle
103.73
°
γ angle
121.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd8GeS5
Nd
8.00 · 57.1%
Ge
1.00 · 7.1%
S
5.00 · 35.7%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-1.6928
eV/atom
Corrected total energy
-87.1333
eV
Raw total energy
-83.8160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.4604
Total magnetisation
0.2035
μB

Additional Information

Prototype ID

AB5C8_140_spg82

Decomposition

Nd8S7 Nd4GeS3 Nd

Computed at

2023-08-11 07:59:52.298722

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: agm006116512).

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 agm006116512
data_agm006116512
_cell_length_a     7.92957
_cell_length_b     7.92957
_cell_length_c     7.92957
_cell_angle_alpha  103.72832
_cell_angle_beta   103.72831
_cell_angle_gamma  121.69271
_cell_volume       370.50026
_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 0.06716 0.81280 0.16957 1.00000
  Nd2 Nd 0.18720 0.35677 0.25436 1.00000
  Nd3 Nd 0.64421 0.88992 0.33161 1.00000
  Nd4 Nd 0.11008 0.44169 0.75429 1.00000
  Nd5 Nd 0.68740 0.35579 0.24571 1.00000
  Nd6 Nd 0.10241 0.93284 0.74564 1.00000
  Nd7 Nd 0.64323 0.89759 0.83043 1.00000
  Nd8 Nd 0.55831 0.31260 0.66839 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  S1 S 0.87447 0.35441 0.97706 1.00000
  S2 S 0.64559 0.62265 0.52005 1.00000
  S3 S 0.37735 0.89740 0.02294 1.00000
  S4 S 0.50000 0.50000 0.00000 1.00000
  S5 S 0.10260 0.12553 0.47995 1.00000
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