Navigation

HEAS Data Platform · Materials Science Database

ErSc2S

Alexandria ALEX

Alex-ID: agm005773020 · Space group: Cmcm (#63)

Basic Information

Formula
ErSc2S
Alex-ID
agm005773020
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
171.53
ų
Cell a
3.6352
Å
Cell b
5.8077
Å
Cell c
8.5545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSc2S
Er
2.00 · 25.0%
Sc
4.00 · 50.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-1.0263
eV/atom
Corrected total energy
-50.9173
eV
Raw total energy
-49.5904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
9.6412
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_747_spg63

Decomposition

Er4ScS5 Er6S5 Sc

Computed at

2023-07-13 15:49:36.851922

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: agm005773020).

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 agm005773020
data_agm005773020
_cell_length_a     3.63521
_cell_length_b     5.80767
_cell_length_c     8.55453
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.23451
_cell_volume       171.53456
_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 0.93618 0.87219 0.25000 1.00000
  Er2 Er 0.06382 0.12781 0.75000 1.00000
  Sc1 Sc 0.35701 0.71410 0.54975 1.00000
  Sc2 Sc 0.64299 0.28590 0.45025 1.00000
  Sc3 Sc 0.35701 0.71410 0.95025 1.00000
  Sc4 Sc 0.64299 0.28590 0.04975 1.00000
  S1 S 0.76200 0.52412 0.75000 1.00000
  S2 S 0.23800 0.47588 0.25000 1.00000
Get direct link