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SrEr2Se3

Alexandria ALEX

Alex-ID: agm034693570 · Space group: Immm (#71)

Basic Information

Formula
SrEr2Se3
Alex-ID
agm034693570
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
152.04
ų
Cell a
7.1885
Å
Cell b
7.1885
Å
Cell c
7.1885
Å
α angle
146.45
°
β angle
131.63
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrEr2Se3
Sr
1.00 · 16.7%
Er
2.00 · 33.3%
Se
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-1.7637
eV/atom
Corrected total energy
-31.8692
eV
Raw total energy
-31.8692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0219
eV
DOS at Fermi level
2.5079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ErSe SrSe

Computed at

2025-04-13 17:36:28

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: agm034693570).

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 agm034693570
data_agm034693570
_cell_length_a     7.18854
_cell_length_b     7.18854
_cell_length_c     7.18854
_cell_angle_alpha  146.45218
_cell_angle_beta   131.62714
_cell_angle_gamma  60.15171
_cell_volume       152.03534
_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 0.00000 1.00000
  Er1 Er 0.83958 0.83958 0.00000 1.00000
  Er2 Er 0.16042 0.16042 0.00000 1.00000
  Se1 Se 0.32105 0.82105 0.50000 1.00000
  Se2 Se 0.67895 0.17895 0.50000 1.00000
  Se3 Se 0.00000 0.50000 0.50000 1.00000
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