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ErScSO2

Alexandria ALEX

Alex-ID: agm005010099 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
ErScSO2
Alex-ID
agm005010099
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
166.07
ų
Cell a
3.9251
Å
Cell b
6.3276
Å
Cell c
7.2918
Å
α angle
113.50
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErScSO2
Er
2.00 · 20.0%
Sc
2.00 · 20.0%
S
2.00 · 20.0%
O
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0499
eV/atom
Formation energy
-3.4950
eV/atom
Corrected total energy
-84.8266
eV
Raw total energy
-80.6905
eV

Electronic Structure

Indirect band gap
2.9137
eV
Direct band gap
3.3378
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1656_spg11

Decomposition

Sc2SO2 Er2SO2

Computed at

2022-07-04 22:36:24.170901

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: agm005010099).

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 agm005010099
data_agm005010099
_cell_length_a     3.92506
_cell_length_b     6.32755
_cell_length_c     7.29181
_cell_angle_alpha  113.50492
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       166.07304
_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 0.25000 0.69111 0.94118 1.00000
  Er2 Er 0.75000 0.30889 0.05882 1.00000
  Sc1 Sc 0.25000 0.66360 0.43987 1.00000
  Sc2 Sc 0.75000 0.33640 0.56013 1.00000
  S1 S 0.25000 0.02197 0.77057 1.00000
  S2 S 0.75000 0.97803 0.22943 1.00000
  O1 O 0.75000 0.53921 0.39895 1.00000
  O2 O 0.25000 0.46079 0.60105 1.00000
  O3 O 0.75000 0.50728 0.86556 1.00000
  O4 O 0.25000 0.49272 0.13444 1.00000
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