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ErTh4S5O4

Alexandria ALEX

Alex-ID: agm021102371 · Space group: I4/mmm (#139)

Basic Information

Formula
ErTh4S5O4
Alex-ID
agm021102371
Elements
4
Sites
14
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
266.69
ų
Cell a
3.9121
Å
Cell b
3.9121
Å
Cell c
17.6422
Å
α angle
83.65
°
β angle
96.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErTh4S5O4
Er
1.00 · 7.1%
Th
4.00 · 28.6%
S
5.00 · 35.7%
O
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
-3.3086
eV/atom
Corrected total energy
-121.0432
eV
Raw total energy
-114.9168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4549
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4D5_1_spg139

Decomposition

Er5S6 ErTh4S5 ThSO Er2SO2

Computed at

2025-02-21 13:13:01

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: agm021102371).

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 agm021102371
data_agm021102371
_cell_length_a     3.91213
_cell_length_b     3.91213
_cell_length_c     17.64224
_cell_angle_alpha  83.65178
_cell_angle_beta   96.34822
_cell_angle_gamma  90.00141
_cell_volume       266.68938
_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 0.50103 0.49897 0.99991 1.00000
  Th1 Th 0.30742 0.69258 0.61548 1.00000
  Th2 Th 0.69326 0.30674 0.38460 1.00000
  Th3 Th 0.11341 0.88659 0.22431 1.00000
  Th4 Th 0.88732 0.11268 0.77575 1.00000
  S1 S 0.77777 0.22223 0.55565 1.00000
  S2 S 0.42238 0.57762 0.84565 1.00000
  S3 S 0.22290 0.77710 0.44438 1.00000
  S4 S 0.57834 0.42166 0.15424 1.00000
  S5 S 0.00086 0.99914 0.99977 1.00000
  O1 O 0.15138 0.34864 0.30040 1.00000
  O2 O 0.65136 0.84862 0.30040 1.00000
  O3 O 0.84932 0.65067 0.69963 1.00000
  O4 O 0.34933 0.15068 0.69963 1.00000
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