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NdY2(ErS2)3

Alexandria ALEX

Alex-ID: agm004600533 · Space group: C2/m (#12)

Basic Information

Formula
NdY2(ErS2)3
Alex-ID
agm004600533
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.97
ų
Cell a
6.7789
Å
Cell b
6.7789
Å
Cell c
6.8045
Å
α angle
99.53
°
β angle
99.53
°
γ angle
120.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdY2(ErS2)3
Nd
1.00 · 8.3%
Y
2.00 · 16.7%
Er
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-2.3143
eV/atom
Corrected total energy
-83.9237
eV
Raw total energy
-79.9430
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
5.1021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

YEr4S5 Y4ErS5 Nd2Er3S5

Computed at

2022-06-30 05:09:08.727977

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: agm004600533).

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 agm004600533
data_agm004600533
_cell_length_a     6.77891
_cell_length_b     6.77891
_cell_length_c     6.80447
_cell_angle_alpha  99.52781
_cell_angle_beta   99.52781
_cell_angle_gamma  120.18138
_cell_volume       254.97318
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33400 0.66600 0.00000 1.00000
  Y2 Y 0.66600 0.33400 0.00000 1.00000
  Er1 Er 0.16291 0.83709 0.50000 1.00000
  Er2 Er 0.83709 0.16291 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  S1 S 0.91316 0.57160 0.73947 1.00000
  S2 S 0.74473 0.74473 0.25794 1.00000
  S3 S 0.08684 0.42840 0.26053 1.00000
  S4 S 0.57160 0.91316 0.73947 1.00000
  S5 S 0.25527 0.25527 0.74206 1.00000
  S6 S 0.42840 0.08684 0.26053 1.00000
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