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ErUS2

Alexandria ALEX

Alex-ID: agm005678233 · Space group: R-3m (#166)

Basic Information

Formula
ErUS2
Alex-ID
agm005678233
Elements
3
Sites
4
Space group
R-3m (#166)
Crystal system
trigonal
Volume
81.71
ų
Cell a
3.8022
Å
Cell b
3.8022
Å
Cell c
6.8837
Å
α angle
73.95
°
β angle
73.95
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ErUS2
Er
1.00 · 25.0%
U
1.00 · 25.0%
S
2.00 · 50.0%

Energy & Stability

Energy above hull
0.0380
eV/atom
Formation energy
-1.9875
eV/atom
Corrected total energy
-32.0558
eV
Raw total energy
-30.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.5899
Total magnetisation
2.5033
μB

Additional Information

Prototype ID

ABC2_5_spg166

Decomposition

US Er5S6 U2S

Computed at

2023-07-13 14:29:46.318340

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: agm005678233).

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 agm005678233
data_agm005678233
_cell_length_a     3.80218
_cell_length_b     3.80218
_cell_length_c     6.88368
_cell_angle_alpha  73.95248
_cell_angle_beta   73.95248
_cell_angle_gamma  60.04622
_cell_volume       81.70958
_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
  U1 U 0.50000 0.50000 0.50000 1.00000
  S1 S 0.25199 0.25199 0.24394 1.00000
  S2 S 0.74801 0.74801 0.75606 1.00000
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