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Nd2Y(ErS2)3

Alexandria ALEX

Alex-ID: agm004600532 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Y(ErS2)3
Alex-ID
agm004600532
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.20
ų
Cell a
3.9131
Å
Cell b
7.9616
Å
Cell c
8.8362
Å
α angle
103.88
°
β angle
102.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Y(ErS2)3
Nd
2.00 · 16.7%
Y
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
-2.3186
eV/atom
Corrected total energy
-82.2840
eV
Raw total energy
-78.3032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0375
eV
DOS at Fermi level
4.9580
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NdY4S5 Y4ErS5 Nd2Er3S5

Computed at

2022-06-30 05:26:02.901496

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: agm004600532).

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 agm004600532
data_agm004600532
_cell_length_a     3.91307
_cell_length_b     7.96162
_cell_length_c     8.83615
_cell_angle_alpha  103.88265
_cell_angle_beta   102.79268
_cell_angle_gamma  90.00000
_cell_volume       260.19934
_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 0.83245 0.66466 0.66489 1.00000
  Nd2 Nd 0.16755 0.33534 0.33511 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Er2 Er 0.83152 0.16672 0.66305 1.00000
  Er3 Er 0.16848 0.83328 0.33695 1.00000
  S1 S 0.33303 0.92944 0.66606 1.00000
  S2 S 0.66194 0.59442 0.32388 1.00000
  S3 S 0.66697 0.07056 0.33394 1.00000
  S4 S 0.99539 0.25126 0.99077 1.00000
  S5 S 0.00461 0.74874 0.00923 1.00000
  S6 S 0.33806 0.40558 0.67612 1.00000
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