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Dy3ErSe6

Alexandria ALEX

Alex-ID: agm006017659 · Space group: R3 (#146)

Basic Information

Formula
Dy3ErSe6
Alex-ID
agm006017659
Elements
3
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
289.62
ų
Cell a
7.1862
Å
Cell b
7.1862
Å
Cell c
7.6910
Å
α angle
62.15
°
β angle
62.15
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErSe6
Dy
3.00 · 30.0%
Er
1.00 · 10.0%
Se
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
-1.8472
eV/atom
Corrected total energy
-57.7900
eV
Raw total energy
-57.7900
eV

Electronic Structure

Indirect band gap
2.0380
eV
Direct band gap
2.2153
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_57_spg146

Decomposition

Dy2Se3 Er2Se3

Computed at

2023-09-21 16:15:42

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: agm006017659).

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 agm006017659
data_agm006017659
_cell_length_a     7.18619
_cell_length_b     7.18619
_cell_length_c     7.69102
_cell_angle_alpha  62.14854
_cell_angle_beta   62.14854
_cell_angle_gamma  60.00001
_cell_volume       289.62253
_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
  Dy1 Dy 0.34796 0.34796 0.95612 1.00000
  Dy2 Dy 0.65152 0.65152 0.04543 1.00000
  Dy3 Dy 0.15219 0.15219 0.54343 1.00000
  Er1 Er 0.84709 0.84709 0.45873 1.00000
  Se1 Se 0.94571 0.55813 0.24984 1.00000
  Se2 Se 0.24633 0.94571 0.24984 1.00000
  Se3 Se 0.55813 0.24633 0.24984 1.00000
  Se4 Se 0.05485 0.44667 0.74893 1.00000
  Se5 Se 0.74955 0.05485 0.74893 1.00000
  Se6 Se 0.44667 0.74955 0.74893 1.00000
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