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Nd3Y2ThS6

Alexandria ALEX

Alex-ID: agm004600543 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Y2ThS6
Alex-ID
agm004600543
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.86
ų
Cell a
4.0074
Å
Cell b
8.0588
Å
Cell c
8.9722
Å
α angle
102.96
°
β angle
102.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y2ThS6
Nd
3.00 · 25.0%
Y
2.00 · 16.7%
Th
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-2.3097
eV/atom
Corrected total energy
-87.1464
eV
Raw total energy
-83.1656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0214
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdY4S5 NdTh3S4 Nd4YS5

Computed at

2022-06-30 04:58:25.191864

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: agm004600543).

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 agm004600543
data_agm004600543
_cell_length_a     4.00743
_cell_length_b     8.05881
_cell_length_c     8.97220
_cell_angle_alpha  102.96402
_cell_angle_beta   102.90440
_cell_angle_gamma  90.00000
_cell_volume       274.85820
_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 0.50000 0.50000 0.00000 1.00000
  Nd2 Nd 0.83615 0.16633 0.67229 1.00000
  Nd3 Nd 0.16385 0.83367 0.32771 1.00000
  Y1 Y 0.83406 0.66889 0.66812 1.00000
  Y2 Y 0.16594 0.33111 0.33188 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33199 0.90605 0.66398 1.00000
  S2 S 0.67059 0.57545 0.34119 1.00000
  S3 S 0.66801 0.09395 0.33602 1.00000
  S4 S 0.00438 0.25246 0.00876 1.00000
  S5 S 0.99562 0.74754 0.99124 1.00000
  S6 S 0.32941 0.42455 0.65881 1.00000
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