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ErSO4

Alexandria ALEX

Alex-ID: agm003754271 · Space group: I4_1/amd (#141)

Basic Information

Formula
ErSO4
Alex-ID
agm003754271
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
155.34
ų
Cell a
5.8879
Å
Cell b
5.8879
Å
Cell c
5.8879
Å
α angle
106.08
°
β angle
106.08
°
γ angle
116.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErSO4
Er
2.00 · 16.7%
S
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4950
eV/atom
Formation energy
-2.4736
eV/atom
Corrected total energy
-86.7297
eV
Raw total energy
-79.7844
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5447
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1184_spg141

Decomposition

Er2O3 Er2SO2 Er2(SO4)3

Computed at

2022-04-18 19:39:58.019412

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: agm003754271).

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 agm003754271
data_agm003754271
_cell_length_a     5.88787
_cell_length_b     5.88787
_cell_length_c     5.88787
_cell_angle_alpha  106.07752
_cell_angle_beta   106.07752
_cell_angle_gamma  116.49531
_cell_volume       155.33551
_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 0.00000 1.00000
  Er2 Er 0.75000 0.25000 0.50000 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  S2 S 0.50000 0.50000 0.00000 1.00000
  O1 O 0.25293 0.92710 0.32583 1.00000
  O2 O 0.60127 0.92710 0.67417 1.00000
  O3 O 0.67710 0.85127 0.17417 1.00000
  O4 O 0.49707 0.32290 0.17417 1.00000
  O5 O 0.67710 0.50293 0.82583 1.00000
  O6 O 0.07290 0.39873 0.32583 1.00000
  O7 O 0.14873 0.32290 0.82583 1.00000
  O8 O 0.07290 0.74707 0.67417 1.00000
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