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SrDyCuSe3

Alexandria ALEX

Alex-ID: agm005025152 · Space group: P2_1/m (#11)

Basic Information

Formula
SrDyCuSe3
Alex-ID
agm005025152
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
308.91
ų
Cell a
4.0893
Å
Cell b
8.5660
Å
Cell c
9.0872
Å
α angle
103.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDyCuSe3
Sr
2.00 · 16.7%
Dy
2.00 · 16.7%
Cu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-1.5307
eV/atom
Corrected total energy
-60.2184
eV
Raw total energy
-60.2184
eV

Electronic Structure

Indirect band gap
0.6935
eV
Direct band gap
0.6935
eV
DOS at Fermi level
-0.0594
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_379_spg11

Decomposition

SrDyCuSe3

Computed at

2022-07-05 17:30:33.560203

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: agm005025152).

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 agm005025152
data_agm005025152
_cell_length_a     4.08928
_cell_length_b     8.56600
_cell_length_c     9.08723
_cell_angle_alpha  103.96467
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       308.90680
_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
  Sr1 Sr 0.25000 0.18909 0.24128 1.00000
  Sr2 Sr 0.75000 0.81091 0.75872 1.00000
  Dy1 Dy 0.25000 0.67495 0.16682 1.00000
  Dy2 Dy 0.75000 0.32505 0.83318 1.00000
  Cu1 Cu 0.25000 0.08008 0.58373 1.00000
  Cu2 Cu 0.75000 0.91992 0.41627 1.00000
  Se1 Se 0.75000 0.89920 0.13682 1.00000
  Se2 Se 0.25000 0.10080 0.86318 1.00000
  Se3 Se 0.25000 0.77705 0.48603 1.00000
  Se4 Se 0.75000 0.22295 0.51397 1.00000
  Se5 Se 0.75000 0.43779 0.16397 1.00000
  Se6 Se 0.25000 0.56221 0.83603 1.00000
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