Navigation

HEAS Data Platform · Materials Science Database

Nd3Dy2ErS6

Alexandria ALEX

Alex-ID: agm035683552 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Dy2ErS6
Alex-ID
agm035683552
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.85
ų
Cell a
8.8817
Å
Cell b
8.8817
Å
Cell c
8.0231
Å
α angle
77.54
°
β angle
102.46
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy2ErS6
Nd
3.00 · 25.0%
Dy
2.00 · 16.7%
Er
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-2.3375
eV/atom
Corrected total energy
-80.9021
eV
Raw total energy
-76.9214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0298
eV
DOS at Fermi level
5.5837
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

NdDy4S5 Nd2Er3S5 Nd4DyS5

Computed at

2025-01-19 09:45:10

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: agm035683552).

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 agm035683552
data_agm035683552
_cell_length_a     8.88174
_cell_length_b     8.88174
_cell_length_c     8.02310
_cell_angle_alpha  77.53909
_cell_angle_beta   102.46091
_cell_angle_gamma  154.28023
_cell_volume       267.85026
_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 0.83522 0.16478 0.16334 1.00000
  Nd3 Nd 0.16478 0.83522 0.83666 1.00000
  Dy1 Dy 0.16863 0.83137 0.33248 1.00000
  Dy2 Dy 0.83137 0.16863 0.66752 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.66482 0.33518 0.57328 1.00000
  S2 S 0.33209 0.66791 0.90404 1.00000
  S3 S 0.33518 0.66482 0.42672 1.00000
  S4 S 0.99448 0.00552 0.73348 1.00000
  S5 S 0.00552 0.99448 0.26652 1.00000
  S6 S 0.66791 0.33209 0.09596 1.00000
Get direct link