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Dy3ErSe4

Alexandria ALEX

Alex-ID: agm017337765 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Dy3ErSe4
Alex-ID
agm017337765
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
189.87
ų
Cell a
13.4369
Å
Cell b
13.4369
Å
Cell c
13.4369
Å
α angle
17.43
°
β angle
17.43
°
γ angle
17.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3ErSe4
Dy
3.00 · 37.5%
Er
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0005
eV/atom
Formation energy
-1.7400
eV/atom
Corrected total energy
-46.2564
eV
Raw total energy
-46.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
3.6520
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_561_spg166

Decomposition

DyEr4Se5 Dy4ErSe5

Computed at

2025-01-19 06:17:15

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: agm017337765).

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 agm017337765
data_agm017337765
_cell_length_a     13.43693
_cell_length_b     13.43693
_cell_length_c     13.43693
_cell_angle_alpha  17.42561
_cell_angle_beta   17.42561
_cell_angle_gamma  17.42561
_cell_volume       189.87313
_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 0.25024 0.25024 0.25024 1.00000
  Dy2 Dy 0.50000 0.50000 0.50000 1.00000
  Dy3 Dy 0.74976 0.74976 0.74976 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.37421 0.37421 0.37421 1.00000
  Se2 Se 0.12480 0.12480 0.12480 1.00000
  Se3 Se 0.62579 0.62579 0.62579 1.00000
  Se4 Se 0.87520 0.87520 0.87520 1.00000
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