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Nd2Dy3Se4

Alexandria ALEX

Alex-ID: agm005688809 · Space group: C2/m (#12)

Basic Information

Formula
Nd2Dy3Se4
Alex-ID
agm005688809
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
240.31
ų
Cell a
4.0505
Å
Cell b
7.0509
Å
Cell c
9.2206
Å
α angle
74.67
°
β angle
77.31
°
γ angle
73.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Dy3Se4
Nd
2.00 · 22.2%
Dy
3.00 · 33.3%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0434
eV/atom
Formation energy
-1.5550
eV/atom
Corrected total energy
-51.3129
eV
Raw total energy
-51.3129
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

NdDy4Se5 Nd4DySe5 Dy

Computed at

2023-06-28 06:28:51.067704

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: agm005688809).

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 agm005688809
data_agm005688809
_cell_length_a     4.05051
_cell_length_b     7.05091
_cell_length_c     9.22059
_cell_angle_alpha  74.67447
_cell_angle_beta   77.31181
_cell_angle_gamma  73.30762
_cell_volume       240.30901
_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 0.59437 0.21759 0.59367 1.00000
  Nd2 Nd 0.40563 0.78241 0.40633 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20211 0.39299 0.20280 1.00000
  Dy3 Dy 0.79789 0.60701 0.79720 1.00000
  Se1 Se 0.80440 0.09627 0.29493 1.00000
  Se2 Se 0.19560 0.90373 0.70507 1.00000
  Se3 Se 0.39422 0.30417 0.90739 1.00000
  Se4 Se 0.60578 0.69583 0.09261 1.00000
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