Navigation

HEAS Data Platform · Materials Science Database

U5As5S

Alexandria ALEX

Alex-ID: agm003673396 · Space group: C2/m (#12)

Basic Information

Formula
U5As5S
Alex-ID
agm003673396
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.55
ų
Cell a
5.6652
Å
Cell b
7.0197
Å
Cell c
7.9785
Å
α angle
106.74
°
β angle
90.00
°
γ angle
113.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5As5S
U
5.00 · 45.5%
As
5.00 · 45.5%
S
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1913
eV/atom
Formation energy
-0.7368
eV/atom
Corrected total energy
-91.9206
eV
Raw total energy
-91.2571
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
28.7507
Total magnetisation
10.9839
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

U5AsS4 UAs U3As4

Computed at

2022-04-09 18:27:09.202908

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: agm003673396).

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 agm003673396
data_agm003673396
_cell_length_a     5.66524
_cell_length_b     7.01972
_cell_length_c     7.97852
_cell_angle_alpha  106.74312
_cell_angle_beta   90.00000
_cell_angle_gamma  113.79863
_cell_volume       275.54828
_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 0.83927 0.67854 0.16662 1.00000
  U2 U 0.83654 0.67308 0.67020 1.00000
  U3 U 0.50000 0.00000 0.00000 1.00000
  U4 U 0.16346 0.32692 0.32980 1.00000
  U5 U 0.16073 0.32146 0.83338 1.00000
  As1 As 0.66918 0.33837 0.33573 1.00000
  As2 As 0.66497 0.32995 0.82840 1.00000
  As3 As 0.00000 0.00000 0.50000 1.00000
  As4 As 0.33503 0.67005 0.17160 1.00000
  As5 As 0.33082 0.66163 0.66427 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
Get direct link