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U2AsS2

Alexandria ALEX

Alex-ID: agm003401079 · Space group: R-3m (#166)

Basic Information

Formula
U2AsS2
Alex-ID
agm003401079
Elements
3
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.01
ų
Cell a
4.0201
Å
Cell b
4.0201
Å
Cell c
10.1986
Å
α angle
78.65
°
β angle
78.65
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AsS2
U
2.00 · 40.0%
As
1.00 · 20.0%
S
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-1.3624
eV/atom
Corrected total energy
-42.2927
eV
Raw total energy
-40.9658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.6061
Total magnetisation
4.8587
μB

Additional Information

Prototype ID

AB2C2_367_spg166

Decomposition

U2S3 UAsS U3As4

Computed at

2022-02-19 19:16:02.294960

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: agm003401079).

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 agm003401079
data_agm003401079
_cell_length_a     4.02013
_cell_length_b     4.02013
_cell_length_c     10.19860
_cell_angle_alpha  78.64760
_cell_angle_beta   78.64760
_cell_angle_gamma  60.00247
_cell_volume       139.00913
_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
  U1 U 0.60740 0.10740 0.17805 1.00000
  U2 U 0.39260 0.89260 0.82195 1.00000
  As1 As 0.00000 0.50000 0.00000 1.00000
  S1 S 0.22889 0.72889 0.31385 1.00000
  S2 S 0.77111 0.27111 0.68615 1.00000
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