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Er2US3

Alexandria ALEX

Alex-ID: agm005649901 · Space group: C2/m (#12)

Basic Information

Formula
Er2US3
Alex-ID
agm005649901
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.60
ų
Cell a
6.6695
Å
Cell b
6.6695
Å
Cell c
6.7561
Å
α angle
99.47
°
β angle
99.47
°
γ angle
120.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Er2US3
Er
4.00 · 33.3%
U
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-2.0731
eV/atom
Corrected total energy
-90.4696
eV
Raw total energy
-86.4888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
14.4077
Total magnetisation
5.4596
μB

Additional Information

Prototype ID

AB2C3_417_spg8

Decomposition

US Er5S6 U2S

Computed at

2023-08-25 03:57:34.096317

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: agm005649901).

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 agm005649901
data_agm005649901
_cell_length_a     6.66946
_cell_length_b     6.66946
_cell_length_c     6.75612
_cell_angle_alpha  99.47303
_cell_angle_beta   99.47304
_cell_angle_gamma  120.05397
_cell_volume       245.59909
_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 0.83334 0.16666 0.50000 1.00000
  Er2 Er 0.33333 0.66666 0.00000 1.00000
  Er3 Er 0.16773 0.83227 0.50000 1.00000
  Er4 Er 0.49894 0.50107 0.50000 1.00000
  U1 U 0.99964 0.00036 1.00000 1.00000
  U2 U 0.66704 0.33296 1.00000 1.00000
  S1 S 0.58086 0.91419 0.74683 1.00000
  S2 S 0.08581 0.41914 0.25317 1.00000
  S3 S 0.91687 0.58203 0.74631 1.00000
  S4 S 0.24870 0.25021 0.74632 1.00000
  S5 S 0.41797 0.08313 0.25369 1.00000
  S6 S 0.74980 0.75130 0.25368 1.00000
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