Navigation

HEAS Data Platform · Materials Science Database

SrDy(ErSe2)2

Alexandria ALEX

Alex-ID: agm004859628 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
SrDy(ErSe2)2
Alex-ID
agm004859628
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
199.56
ų
Cell a
4.1086
Å
Cell b
7.1686
Å
Cell c
7.1684
Å
α angle
70.94
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrDy(ErSe2)2
Sr
1.00 · 12.5%
Dy
1.00 · 12.5%
Er
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
-1.7634
eV/atom
Corrected total energy
-43.4883
eV
Raw total energy
-43.4883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
3.0532
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC2D4_343_spg10

Decomposition

DyEr4Se5 Dy4ErSe5 SrSe

Computed at

2022-07-20 18:29:23.864729

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: agm004859628).

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 agm004859628
data_agm004859628
_cell_length_a     4.10861
_cell_length_b     7.16862
_cell_length_c     7.16844
_cell_angle_alpha  70.94097
_cell_angle_beta   89.99973
_cell_angle_gamma  89.99969
_cell_volume       199.55851
_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 0.50000 0.50000 1.00000 1.00000
  Dy1 Dy 0.00000 0.49999 0.50000 1.00000
  Er1 Er 0.00000 0.00000 1.00000 1.00000
  Er2 Er 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.76500 0.73758 1.00000
  Se2 Se 1.00000 0.23500 0.26242 1.00000
  Se3 Se 0.50000 0.75894 0.25384 1.00000
  Se4 Se 0.50000 0.24106 0.74616 1.00000
Get direct link