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LaNd(DyS2)2

Alexandria ALEX

Alex-ID: agm038432142 · Space group: Imma (#74)

Basic Information

Formula
LaNd(DyS2)2
Alex-ID
agm038432142
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
364.73
ų
Cell a
8.0198
Å
Cell b
8.0198
Å
Cell c
8.0198
Å
α angle
120.06
°
β angle
119.95
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNd(DyS2)2
La
2.00 · 12.5%
Nd
2.00 · 12.5%
Dy
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-2.3773
eV/atom
Corrected total energy
-108.8714
eV
Raw total energy
-103.5638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
8.0857
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_877_spg5

Decomposition

NdDy4S5 La3NdS4 LaNd4S5

Computed at

2025-04-01 21:07:09

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: agm038432142).

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 agm038432142
data_agm038432142
_cell_length_a     8.01981
_cell_length_b     8.01981
_cell_length_c     8.01981
_cell_angle_alpha  120.05616
_cell_angle_beta   119.94597
_cell_angle_gamma  89.99819
_cell_volume       364.72850
_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
  La1 La 0.50000 0.00000 0.00000 1.00000
  La2 La 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.50000 1.00000
  Nd2 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.00000 0.50000 1.00000
  S1 S 0.75663 0.76724 0.51060 1.00000
  S2 S 0.75663 0.24603 0.98940 1.00000
  S3 S 0.24337 0.75397 0.01060 1.00000
  S4 S 0.24337 0.23276 0.48940 1.00000
  S5 S 0.75821 0.24468 0.51352 1.00000
  S6 S 0.23116 0.24468 0.98648 1.00000
  S7 S 0.76884 0.75532 0.01352 1.00000
  S8 S 0.24179 0.75532 0.48648 1.00000
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