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U6Sb8As

Alexandria ALEX

Alex-ID: agm072942853 · Space group: P-1 (#2)

Basic Information

Formula
U6Sb8As
Alex-ID
agm072942853
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
424.25
ų
Cell a
7.3299
Å
Cell b
8.4523
Å
Cell c
8.6773
Å
α angle
66.00
°
β angle
60.64
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U6Sb8As
U
6.00 · 40.0%
Sb
8.00 · 53.3%
As
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2068
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-107.4709
eV
Raw total energy
-107.4709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
22.7428
Total magnetisation
14.9983
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

USb2 U3As4 U4Sb5

Computed at

2024-10-05 11:01:29.265065

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: agm072942853).

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 agm072942853
data_agm072942853
_cell_length_a     7.32986
_cell_length_b     8.45232
_cell_length_c     8.67728
_cell_angle_alpha  66.00039
_cell_angle_beta   60.63626
_cell_angle_gamma  72.24394
_cell_volume       424.24564
_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 0.76304 0.94883 0.13051 1.00000
  U2 U 0.46820 0.62830 0.75966 1.00000
  U3 U 0.13875 0.27211 0.43732 1.00000
  U4 U 0.23696 0.05117 0.86949 1.00000
  U5 U 0.53180 0.37170 0.24034 1.00000
  U6 U 0.86125 0.72789 0.56268 1.00000
  Sb1 Sb 0.16250 0.66841 0.16506 1.00000
  Sb2 Sb 0.83750 0.33159 0.83494 1.00000
  Sb3 Sb 0.39388 0.22792 0.03183 1.00000
  Sb4 Sb 0.73684 0.54103 0.37601 1.00000
  Sb5 Sb 0.05806 0.88593 0.71519 1.00000
  Sb6 Sb 0.60612 0.77208 0.96817 1.00000
  Sb7 Sb 0.26316 0.45897 0.62399 1.00000
  Sb8 Sb 0.94194 0.11407 0.28481 1.00000
  As1 As 0.50000 0.00000 0.50000 1.00000
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