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Nd3Dy3MgSe8

Alexandria ALEX

Alex-ID: agm004691007 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd3Dy3MgSe8
Alex-ID
agm004691007
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
398.64
ų
Cell a
8.2129
Å
Cell b
8.2129
Å
Cell c
8.3100
Å
α angle
119.62
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Dy3MgSe8
Nd
3.00 · 20.0%
Dy
3.00 · 20.0%
Mg
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0153
eV/atom
Formation energy
-1.7692
eV/atom
Corrected total energy
-84.1860
eV
Raw total energy
-84.1860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Nd2(DySe2)3 Nd6DySe8 Nd4DySe5 MgSe

Computed at

2023-02-08 23:04:02.508882

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: agm004691007).

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 agm004691007
data_agm004691007
_cell_length_a     8.21292
_cell_length_b     8.21294
_cell_length_c     8.31001
_cell_angle_alpha  119.61608
_cell_angle_beta   89.99946
_cell_angle_gamma  120.00018
_cell_volume       398.63861
_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
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.25446 0.50891 0.26338 1.00000
  Se2 Se 0.74554 0.49109 0.73662 1.00000
  Se3 Se 0.75902 0.51803 0.26751 1.00000
  Se4 Se 0.24098 0.48197 0.73249 1.00000
  Se5 Se 0.75898 0.00851 0.26749 1.00000
  Se6 Se 0.24102 0.99149 0.73251 1.00000
  Se7 Se 0.24953 0.00851 0.26749 1.00000
  Se8 Se 0.75047 0.99149 0.73251 1.00000
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