Navigation

HEAS Data Platform · Materials Science Database

Sc5U3As8

Alexandria ALEX

Alex-ID: agm008933461 · Space group: R-3m (#166)

Basic Information

Formula
Sc5U3As8
Alex-ID
agm008933461
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
351.02
ų
Cell a
7.9384
Å
Cell b
7.9384
Å
Cell c
7.9384
Å
α angle
59.66
°
β angle
59.66
°
γ angle
59.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc5U3As8
Sc
5.00 · 31.3%
U
3.00 · 18.8%
As
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.1314
eV/atom
Corrected total energy
-120.8212
eV
Raw total energy
-120.8212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
15.6154
Total magnetisation
7.1010
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

ScUAs2 ScAs

Computed at

2024-04-10 15:28:46.841804

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: agm008933461).

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 agm008933461
data_agm008933461
_cell_length_a     7.93837
_cell_length_b     7.93837
_cell_length_c     7.93837
_cell_angle_alpha  59.66218
_cell_angle_beta   59.66218
_cell_angle_gamma  59.66218
_cell_volume       351.02051
_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
  Sc1 Sc 0.50000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.50000 0.50000 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.50000 0.50000 0.00000 1.00000
  Sc5 Sc 0.50000 0.50000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.50000 1.00000
  U2 U 0.50000 0.00000 0.00000 1.00000
  U3 U 0.00000 0.50000 0.00000 1.00000
  As1 As 0.74202 0.24991 0.24991 1.00000
  As2 As 0.24991 0.74202 0.24991 1.00000
  As3 As 0.24991 0.24991 0.74202 1.00000
  As4 As 0.74477 0.74477 0.74477 1.00000
  As5 As 0.25798 0.75009 0.75009 1.00000
  As6 As 0.75009 0.25798 0.75009 1.00000
  As7 As 0.75009 0.75009 0.25798 1.00000
  As8 As 0.25523 0.25523 0.25523 1.00000
Get direct link