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Nd2Dy(ErS2)3

Alexandria ALEX

Alex-ID: agm036042015 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy(ErS2)3
Alex-ID
agm036042015
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
259.70
ų
Cell a
8.8092
Å
Cell b
8.8092
Å
Cell c
7.9328
Å
α angle
76.91
°
β angle
103.09
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy(ErS2)3
Nd
2.00 · 16.7%
Dy
1.00 · 8.3%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0108
eV/atom
Formation energy
-2.3180
eV/atom
Corrected total energy
-80.4176
eV
Raw total energy
-76.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
5.3509
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

NdDy4S5 Nd2Er3S5 Dy4ErS5

Computed at

2025-03-13 01:47:30

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: agm036042015).

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 agm036042015
data_agm036042015
_cell_length_a     8.80918
_cell_length_b     8.80918
_cell_length_c     7.93283
_cell_angle_alpha  76.90962
_cell_angle_beta   103.09038
_cell_angle_gamma  154.29533
_cell_volume       259.70148
_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 0.83319 0.16681 0.66404 1.00000
  Nd2 Nd 0.16681 0.83319 0.33596 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.16885 0.83115 0.83304 1.00000
  Er3 Er 0.83115 0.16885 0.16696 1.00000
  S1 S 0.33669 0.66331 0.40472 1.00000
  S2 S 0.66558 0.33442 0.07060 1.00000
  S3 S 0.66331 0.33669 0.59528 1.00000
  S4 S 0.99476 0.00524 0.24393 1.00000
  S5 S 0.00524 0.99476 0.75607 1.00000
  S6 S 0.33442 0.66558 0.92940 1.00000
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