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Er(ScSe2)2

Alexandria ALEX

Alex-ID: agm015385458 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
Er(ScSe2)2
Alex-ID
agm015385458
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
169.90
ų
Cell a
6.6782
Å
Cell b
3.9074
Å
Cell c
6.8409
Å
α angle
90.00
°
β angle
107.87
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ScSe2)2
Er
1.00 · 14.3%
Sc
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.7665
eV/atom
Corrected total energy
-43.5536
eV
Raw total energy
-43.5536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.2261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_74_spg44

Decomposition

Sc5Se6 Er2Se3 Sc3Se4

Computed at

2024-12-09 15:05:28

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: agm015385458).

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 agm015385458
data_agm015385458
_cell_length_a     6.67824
_cell_length_b     3.90742
_cell_length_c     6.84093
_cell_angle_alpha  90.00000
_cell_angle_beta   107.86801
_cell_angle_gamma  90.00000
_cell_volume       169.90145
_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
  Er1 Er 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Se1 Se 0.73831 0.50000 0.24604 1.00000
  Se2 Se 0.24551 0.00000 0.23603 1.00000
  Se3 Se 0.26169 0.50000 0.75396 1.00000
  Se4 Se 0.75449 0.00000 0.76397 1.00000
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