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NdDy(YSe3)2

Alexandria ALEX

Alex-ID: agm004957553 · Space group: R3 (#146)

Basic Information

Formula
NdDy(YSe3)2
Alex-ID
agm004957553
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
299.19
ų
Cell a
7.2829
Å
Cell b
7.2830
Å
Cell c
7.7522
Å
α angle
61.99
°
β angle
61.99
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdDy(YSe3)2
Nd
1.00 · 10.0%
Dy
1.00 · 10.0%
Y
2.00 · 20.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-1.8495
eV/atom
Corrected total energy
-61.7407
eV
Raw total energy
-61.7407
eV

Electronic Structure

Indirect band gap
1.9904
eV
Direct band gap
2.1889
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd2Se3 Y2Se3 Dy2Se3

Computed at

2022-08-02 15:02:55.878849

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: agm004957553).

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 agm004957553
data_agm004957553
_cell_length_a     7.28293
_cell_length_b     7.28298
_cell_length_c     7.75216
_cell_angle_alpha  61.98861
_cell_angle_beta   61.99073
_cell_angle_gamma  59.99996
_cell_volume       299.19122
_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 0.81353 0.81358 0.55928 1.00000
  Dy1 Dy 0.31793 0.31789 0.04621 1.00000
  Y1 Y 0.51540 0.51533 0.45395 1.00000
  Y2 Y 0.01249 0.01256 0.96246 1.00000
  Se1 Se 0.61099 0.22583 0.24772 1.00000
  Se2 Se 0.22579 0.91542 0.24773 1.00000
  Se3 Se 0.91549 0.61103 0.24775 1.00000
  Se4 Se 0.40081 0.72324 0.75002 1.00000
  Se5 Se 0.72326 0.12584 0.75004 1.00000
  Se6 Se 0.12590 0.40088 0.75003 1.00000
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