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Nd6Ge2S3I

Alexandria ALEX

Alex-ID: agm004595076 · Space group: C2/m (#12)

Basic Information

Formula
Nd6Ge2S3I
Alex-ID
agm004595076
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.03
ų
Cell a
4.2071
Å
Cell b
8.5550
Å
Cell c
9.4189
Å
α angle
101.84
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Ge2S3I
Nd
6.00 · 50.0%
Ge
2.00 · 16.7%
S
3.00 · 25.0%
I
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
-1.6376
eV/atom
Corrected total energy
-71.4524
eV
Raw total energy
-69.4620
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8973
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_214_spg12

Decomposition

Nd3GeI3 Nd4GeS3 Nd Nd4Ge3

Computed at

2022-06-29 22:42:48.122547

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: agm004595076).

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 agm004595076
data_agm004595076
_cell_length_a     4.20706
_cell_length_b     8.55503
_cell_length_c     9.41892
_cell_angle_alpha  101.84162
_cell_angle_beta   102.90472
_cell_angle_gamma  90.00000
_cell_volume       323.03381
_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 0.32040 0.90267 0.64080 1.00000
  Nd2 Nd 0.66672 0.58418 0.33345 1.00000
  Nd3 Nd 0.67960 0.09733 0.35920 1.00000
  Nd4 Nd 0.00308 0.28679 0.00615 1.00000
  Nd5 Nd 0.99692 0.71321 0.99385 1.00000
  Nd6 Nd 0.33328 0.41582 0.66655 1.00000
  Ge1 Ge 0.83375 0.66774 0.66749 1.00000
  Ge2 Ge 0.16625 0.33226 0.33251 1.00000
  S1 S 0.50000 0.50000 0.00000 1.00000
  S2 S 0.83839 0.16342 0.67678 1.00000
  S3 S 0.16161 0.83658 0.32322 1.00000
  I1 I 0.50000 0.00000 0.00000 1.00000
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