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HEAS Data Platform · Materials Science Database

U6AsS5

Alexandria ALEX

Alex-ID: agm006124276 · Space group: C2/m (#12)

Basic Information

Formula
U6AsS5
Alex-ID
agm006124276
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
251.75
ų
Cell a
6.8283
Å
Cell b
6.6318
Å
Cell c
6.7881
Å
α angle
60.76
°
β angle
80.30
°
γ angle
69.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6AsS5
As
1.00 · 8.3%
U
6.00 · 50.0%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-1.5364
eV/atom
Corrected total energy
-111.4524
eV
Raw total energy
-108.1351
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
26.0856
Total magnetisation
13.5750
μB

Additional Information

Prototype ID

AB5C6_78_spg12

Decomposition

U5AsS4 US

Computed at

2023-09-09 09:14:00.476395

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: agm006124276).

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 agm006124276
data_agm006124276
_cell_length_a     6.82827
_cell_length_b     6.63184
_cell_length_c     6.78808
_cell_angle_alpha  60.75850
_cell_angle_beta   80.29790
_cell_angle_gamma  69.81874
_cell_volume       251.75315
_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
  As1 As 0.00000 0.00000 0.00000 1.00000
  U1 U 0.74229 0.08679 0.34203 1.00000
  U2 U 0.25771 0.57118 0.34203 1.00000
  U3 U 0.25078 0.26044 1.00000 1.00000
  U4 U 0.74922 0.73956 0.00000 1.00000
  U5 U 0.74229 0.42882 0.65797 1.00000
  U6 U 0.25771 0.91321 0.65797 1.00000
  S1 S 0.50000 0.16000 0.68001 1.00000
  S2 S 0.00000 0.33154 0.33691 1.00000
  S3 S 0.50000 0.50000 0.00000 1.00000
  S4 S 1.00000 0.66846 0.66309 1.00000
  S5 S 0.50000 0.84000 0.31999 1.00000
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