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Nd2SmDySe6

Alexandria ALEX

Alex-ID: agm004958932 · Space group: R3 (#146)

Basic Information

Formula
Nd2SmDySe6
Alex-ID
agm004958932
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
311.12
ų
Cell a
7.3959
Å
Cell b
7.3959
Å
Cell c
7.8353
Å
α angle
61.82
°
β angle
61.82
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2SmDySe6
Nd
2.00 · 20.0%
Sm
1.00 · 10.0%
Dy
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0572
eV/atom
Formation energy
-1.8375
eV/atom
Corrected total energy
-58.1905
eV
Raw total energy
-58.1905
eV

Electronic Structure

Indirect band gap
2.0031
eV
Direct band gap
2.2107
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Nd2Se3 Dy2Se3 NdSmSe3

Computed at

2022-08-02 14:20:56.076984

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: agm004958932).

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 agm004958932
data_agm004958932
_cell_length_a     7.39589
_cell_length_b     7.39589
_cell_length_c     7.83527
_cell_angle_alpha  61.82138
_cell_angle_beta   61.82257
_cell_angle_gamma  59.99491
_cell_volume       311.12068
_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 0.51928 0.51927 0.44224 1.00000
  Nd2 Nd 0.01771 0.01774 0.94688 1.00000
  Sm1 Sm 0.81661 0.81665 0.55005 1.00000
  Dy1 Dy 0.31860 0.31852 0.04427 1.00000
  Se1 Se 0.60371 0.21037 0.25417 1.00000
  Se2 Se 0.21033 0.93173 0.25417 1.00000
  Se3 Se 0.93178 0.60372 0.25418 1.00000
  Se4 Se 0.42376 0.70778 0.75640 1.00000
  Se5 Se 0.70780 0.11201 0.75641 1.00000
  Se6 Se 0.11202 0.42381 0.75642 1.00000
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