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NdY2S3

Alexandria ALEX

Alex-ID: agm012152259 · Space group: C2/m (#12)

Basic Information

Formula
NdY2S3
Alex-ID
agm012152259
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.30
ų
Cell a
6.8718
Å
Cell b
6.8718
Å
Cell c
6.8903
Å
α angle
80.46
°
β angle
99.54
°
γ angle
59.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2S3
Nd
2.00 · 16.7%
Y
4.00 · 33.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
-2.3406
eV/atom
Corrected total energy
-88.2484
eV
Raw total energy
-84.2677
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

Nd4YS5 NdY4S5

Computed at

2025-03-13 01:18:01

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: agm012152259).

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 agm012152259
data_agm012152259
_cell_length_a     6.87180
_cell_length_b     6.87180
_cell_length_c     6.89030
_cell_angle_alpha  80.46044
_cell_angle_beta   99.53956
_cell_angle_gamma  59.82733
_cell_volume       265.30135
_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 0.66706 0.66706 0.50000 1.00000
  Nd2 Nd 0.33294 0.33294 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.82991 0.82991 0.00000 1.00000
  Y4 Y 0.17009 0.17009 0.00000 1.00000
  S1 S 0.76182 0.23818 0.76074 1.00000
  S2 S 0.23818 0.76182 0.23926 1.00000
  S3 S 0.08619 0.58839 0.75859 1.00000
  S4 S 0.41161 0.91381 0.75859 1.00000
  S5 S 0.58839 0.08619 0.24141 1.00000
  S6 S 0.91381 0.41161 0.24141 1.00000
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