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Nd2Dy2In2S

Alexandria ALEX

Alex-ID: agm024110894 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy2In2S
Alex-ID
agm024110894
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
196.84
ų
Cell a
3.9747
Å
Cell b
6.7246
Å
Cell c
8.0648
Å
α angle
76.97
°
β angle
75.72
°
γ angle
72.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy2In2S
Nd
2.00 · 28.6%
Dy
2.00 · 28.6%
In
2.00 · 28.6%
S
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.9443
eV/atom
Corrected total energy
-35.0290
eV
Raw total energy
-34.3656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0529
eV
DOS at Fermi level
5.1681
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_46_spg12

Decomposition

Nd2In Nd6InS4 NdIn Dy5In3S

Computed at

2025-05-22 12:20:52

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: agm024110894).

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 agm024110894
data_agm024110894
_cell_length_a     3.97467
_cell_length_b     6.72464
_cell_length_c     8.06485
_cell_angle_alpha  76.97166
_cell_angle_beta   75.71732
_cell_angle_gamma  72.81245
_cell_volume       196.84060
_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 0.09459 0.16552 0.64566 1.00000
  Nd2 Nd 0.90541 0.83448 0.35434 1.00000
  Dy1 Dy 0.66089 0.73822 0.93972 1.00000
  Dy2 Dy 0.33911 0.26178 0.06028 1.00000
  In1 In 0.62944 0.41396 0.32794 1.00000
  In2 In 0.37056 0.58604 0.67206 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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