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Er2Sc(AuS2)3

Alexandria ALEX

Alex-ID: agm020113611 · Space group: C2/m (#12)

Basic Information

Formula
Er2Sc(AuS2)3
Alex-ID
agm020113611
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
305.06
ų
Cell a
7.7090
Å
Cell b
7.7090
Å
Cell c
11.7986
Å
α angle
61.48
°
β angle
61.48
°
γ angle
30.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2Sc(AuS2)3
Er
2.00 · 16.7%
Sc
1.00 · 8.3%
Au
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0333
eV/atom
Formation energy
-1.5929
eV/atom
Corrected total energy
-69.1688
eV
Raw total energy
-65.1880
eV

Electronic Structure

Indirect band gap
1.5360
eV
Direct band gap
1.5512
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_93_spg12

Decomposition

Au2S Sc2S3 Er2S3

Computed at

2024-11-13 19:54:35.741024

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: agm020113611).

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 agm020113611
data_agm020113611
_cell_length_a     7.70895
_cell_length_b     7.70895
_cell_length_c     11.79858
_cell_angle_alpha  61.47752
_cell_angle_beta   61.47752
_cell_angle_gamma  30.03488
_cell_volume       305.06192
_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 0.83646 0.83646 0.32822 1.00000
  Er2 Er 0.16354 0.16354 0.67178 1.00000
  Sc1 Sc 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
  Au2 Au 0.82659 0.82659 0.84870 1.00000
  Au3 Au 0.17341 0.17341 0.15130 1.00000
  S1 S 0.31091 0.31091 0.19097 1.00000
  S2 S 0.63958 0.63958 0.53356 1.00000
  S3 S 0.68909 0.68909 0.80903 1.00000
  S4 S 0.96844 0.96844 0.87905 1.00000
  S5 S 0.03156 0.03156 0.12095 1.00000
  S6 S 0.36042 0.36042 0.46644 1.00000
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