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LaNdDyS3

Alexandria ALEX

Alex-ID: agm005035558 · Space group: P2_1/m (#11)

Basic Information

Formula
LaNdDyS3
Alex-ID
agm005035558
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
284.88
ų
Cell a
3.9508
Å
Cell b
6.9742
Å
Cell c
10.5890
Å
α angle
102.47
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNdDyS3
La
2.00 · 16.7%
Nd
2.00 · 16.7%
Dy
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0992
eV/atom
Formation energy
-2.3040
eV/atom
Corrected total energy
-81.0204
eV
Raw total energy
-77.0396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0241
eV
DOS at Fermi level
6.7870
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_407_spg11

Decomposition

NdDy4S5 La3NdS4 LaNd4S5

Computed at

2022-07-07 08:51:02.085322

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: agm005035558).

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 agm005035558
data_agm005035558
_cell_length_a     3.95076
_cell_length_b     6.97417
_cell_length_c     10.58903
_cell_angle_alpha  102.47168
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.87758
_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 0.25000 0.34931 0.30342 1.00000
  La2 La 0.75000 0.65069 0.69658 1.00000
  Nd1 Nd 0.25000 0.12616 0.63332 1.00000
  Nd2 Nd 0.75000 0.87384 0.36668 1.00000
  Dy1 Dy 0.25000 0.76772 0.05516 1.00000
  Dy2 Dy 0.75000 0.23228 0.94484 1.00000
  S1 S 0.75000 0.05128 0.15053 1.00000
  S2 S 0.25000 0.94872 0.84947 1.00000
  S3 S 0.25000 0.71863 0.50614 1.00000
  S4 S 0.75000 0.28137 0.49386 1.00000
  S5 S 0.75000 0.54616 0.15349 1.00000
  S6 S 0.25000 0.45384 0.84651 1.00000
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