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Er5Th3S

Alexandria ALEX

Alex-ID: agm072474040 · Space group: P4/mmm (#123)

Basic Information

Formula
Er5Th3S
Alex-ID
agm072474040
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
270.30
ų
Cell a
7.1705
Å
Cell b
7.1705
Å
Cell c
5.2571
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er5Th3S
Er
5.00 · 55.6%
Th
3.00 · 33.3%
S
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1463
eV/atom
Formation energy
-0.3735
eV/atom
Corrected total energy
-52.5703
eV
Raw total energy
-51.9069
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2142
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Er6S5 Er2Th Th

Computed at

2024-09-24 21:36:44.145661

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: agm072474040).

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 agm072474040
data_agm072474040
_cell_length_a     7.17051
_cell_length_b     7.17051
_cell_length_c     5.25714
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.30217
_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 0.50000 1.00000
  Er2 Er 0.26130 0.73870 0.00000 1.00000
  Er3 Er 0.73870 0.26130 0.00000 1.00000
  Er4 Er 0.73870 0.73870 0.00000 1.00000
  Er5 Er 0.26130 0.26130 0.00000 1.00000
  Th1 Th 0.00000 0.50000 0.50000 1.00000
  Th2 Th 0.50000 0.50000 0.50000 1.00000
  Th3 Th 0.50000 0.00000 0.50000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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