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Nd2DySe3

Alexandria ALEX

Alex-ID: agm034650552 · Space group: C2/m (#12)

Basic Information

Formula
Nd2DySe3
Alex-ID
agm034650552
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
309.90
ų
Cell a
9.3489
Å
Cell b
9.3489
Å
Cell c
8.4042
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2DySe3
Nd
4.00 · 33.3%
Dy
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0060
eV/atom
Formation energy
-1.8064
eV/atom
Corrected total energy
-70.9169
eV
Raw total energy
-70.9169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0321
eV
DOS at Fermi level
6.3232
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_32_spg12

Decomposition

NdDy4Se5 Nd4DySe5

Computed at

2024-12-12 00:57:22

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: agm034650552).

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 agm034650552
data_agm034650552
_cell_length_a     9.34887
_cell_length_b     9.34887
_cell_length_c     8.40421
_cell_angle_alpha  76.76919
_cell_angle_beta   103.23081
_cell_angle_gamma  154.27685
_cell_volume       309.89716
_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 0.16265 0.83735 0.33313 1.00000
  Nd3 Nd 0.83735 0.16265 0.66687 1.00000
  Nd4 Nd 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.16522 0.83478 0.83126 1.00000
  Dy2 Dy 0.83478 0.16522 0.16874 1.00000
  Se1 Se 0.66881 0.33119 0.59442 1.00000
  Se2 Se 0.32946 0.67054 0.92401 1.00000
  Se3 Se 0.33119 0.66881 0.40558 1.00000
  Se4 Se 0.99524 0.00476 0.24744 1.00000
  Se5 Se 0.00476 0.99524 0.75256 1.00000
  Se6 Se 0.67054 0.32946 0.07599 1.00000
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