Navigation

HEAS Data Platform · Materials Science Database

U8Sn6B

Alexandria ALEX

Alex-ID: agm072933692 · Space group: R-3 (#148)

Basic Information

Formula
U8Sn6B
Alex-ID
agm072933692
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
348.72
ų
Cell a
7.2071
Å
Cell b
7.2083
Å
Cell c
7.2075
Å
α angle
76.81
°
β angle
76.78
°
γ angle
76.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8Sn6B
U
8.00 · 53.3%
Sn
6.00 · 40.0%
B
1.00 · 6.7%

Energy & Stability

Energy above hull
0.2046
eV/atom
Formation energy
0.0206
eV/atom
Corrected total energy
-120.6906
eV
Raw total energy
-120.6906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.7816
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB6C8_62_spg148

Decomposition

USn3 U2Sn UB2

Computed at

2024-10-05 13:06:05.223237

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: agm072933692).

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 agm072933692
data_agm072933692
_cell_length_a     7.20707
_cell_length_b     7.20830
_cell_length_c     7.20753
_cell_angle_alpha  76.80882
_cell_angle_beta   76.78117
_cell_angle_gamma  76.81018
_cell_volume       348.72495
_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 0.78467 0.78460 0.78475 1.00000
  U2 U 0.21533 0.21540 0.21525 1.00000
  U3 U 0.07863 0.64894 0.94364 1.00000
  U4 U 0.64887 0.94360 0.07876 1.00000
  U5 U 0.94372 0.07854 0.64904 1.00000
  U6 U 0.92137 0.35106 0.05636 1.00000
  U7 U 0.35113 0.05640 0.92124 1.00000
  U8 U 0.05628 0.92146 0.35096 1.00000
  Sn1 Sn 0.82938 0.56961 0.40023 1.00000
  Sn2 Sn 0.56978 0.40022 0.82935 1.00000
  Sn3 Sn 0.40023 0.82935 0.56939 1.00000
  Sn4 Sn 0.17062 0.43039 0.59977 1.00000
  Sn5 Sn 0.43022 0.59978 0.17065 1.00000
  Sn6 Sn 0.59977 0.17065 0.43061 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
Get direct link