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DyEr2CuSe5

Alexandria ALEX

Alex-ID: agm005156076 · Space group: Cmc2_1 (#36)

Basic Information

Formula
DyEr2CuSe5
Alex-ID
agm005156076
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
413.26
ų
Cell a
3.9611
Å
Cell b
8.9677
Å
Cell c
11.9285
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2CuSe5
Dy
2.00 · 11.1%
Er
4.00 · 22.2%
Cu
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0905
eV/atom
Formation energy
-1.4912
eV/atom
Corrected total energy
-97.5271
eV
Raw total energy
-97.5271
eV

Electronic Structure

Indirect band gap
0.2265
eV
Direct band gap
0.2265
eV
DOS at Fermi level
0.2236
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_211_spg36

Decomposition

Dy2Se3 Cu3Se2 Er2Se3 Cu

Computed at

2023-01-20 02:32:13.303162

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: agm005156076).

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 agm005156076
data_agm005156076
_cell_length_a     3.96105
_cell_length_b     8.96775
_cell_length_c     11.92847
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.75895
_cell_volume       413.25709
_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 0.80762 0.61523 0.50999 1.00000
  Dy2 Dy 0.19238 0.38477 0.00999 1.00000
  Er1 Er 0.87981 0.75961 0.80547 1.00000
  Er2 Er 0.10683 0.21366 0.68336 1.00000
  Er3 Er 0.12019 0.24039 0.30547 1.00000
  Er4 Er 0.89317 0.78634 0.18336 1.00000
  Cu1 Cu 0.56397 0.12794 0.95691 1.00000
  Cu2 Cu 0.43603 0.87206 0.45691 1.00000
  Se1 Se 0.35762 0.71524 0.00078 1.00000
  Se2 Se 0.68278 0.36557 0.83973 1.00000
  Se3 Se 0.49783 0.99566 0.78101 1.00000
  Se4 Se 0.28899 0.57799 0.67951 1.00000
  Se5 Se 0.95932 0.91864 0.56722 1.00000
  Se6 Se 0.64238 0.28476 0.50078 1.00000
  Se7 Se 0.31722 0.63443 0.33973 1.00000
  Se8 Se 0.50217 0.00434 0.28101 1.00000
  Se9 Se 0.71101 0.42201 0.17951 1.00000
  Se10 Se 0.04068 0.08136 0.06722 1.00000
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