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Er(ScS)3

Alexandria ALEX

Alex-ID: agm005994258 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Er(ScS)3
Alex-ID
agm005994258
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
281.53
ų
Cell a
5.1708
Å
Cell b
7.3794
Å
Cell c
7.3794
Å
α angle
88.96
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er(ScS)3
Er
2.00 · 14.3%
Sc
6.00 · 42.9%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0322
eV/atom
Formation energy
-1.8923
eV/atom
Corrected total energy
-98.3714
eV
Raw total energy
-94.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
10.3332
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_307_spg63

Decomposition

Sc6S5 Er4ScS5 Sc

Computed at

2023-08-06 19:35:09.523983

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: agm005994258).

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 agm005994258
data_agm005994258
_cell_length_a     5.17077
_cell_length_b     7.37941
_cell_length_c     7.37942
_cell_angle_alpha  88.96476
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       281.53261
_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 0.75000 0.38263 0.61736 1.00000
  Er2 Er 0.25000 0.61737 0.38264 1.00000
  Sc1 Sc 0.25000 0.63392 0.88379 1.00000
  Sc2 Sc 0.25000 0.11621 0.36608 1.00000
  Sc3 Sc 0.25000 0.12434 0.87566 1.00000
  Sc4 Sc 0.75000 0.36608 0.11621 1.00000
  Sc5 Sc 0.75000 0.88379 0.63392 1.00000
  Sc6 Sc 0.75000 0.87566 0.12434 1.00000
  S1 S 0.75000 0.62785 0.87982 1.00000
  S2 S 0.75000 0.12017 0.37215 1.00000
  S3 S 0.75000 0.12390 0.87610 1.00000
  S4 S 0.25000 0.37215 0.12018 1.00000
  S5 S 0.25000 0.87983 0.62785 1.00000
  S6 S 0.25000 0.87610 0.12390 1.00000
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