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U(NbSn)6

Alexandria ALEX

Alex-ID: agm024175936 · Space group: Immm (#71)

Basic Information

Formula
U(NbSn)6
Alex-ID
agm024175936
Elements
3
Sites
13
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.33
ų
Cell a
7.5178
Å
Cell b
7.5178
Å
Cell c
7.5178
Å
α angle
134.47
°
β angle
100.76
°
γ angle
96.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(NbSn)6
U
1.00 · 7.7%
Nb
6.00 · 46.2%
Sn
6.00 · 46.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1892
eV/atom
Corrected total energy
-98.1835
eV
Raw total energy
-98.1835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
9.9365
Total magnetisation
2.3728
μB

Additional Information

Prototype ID

AB6C6_7_spg71

Decomposition

U(NbSn)6

Computed at

2024-10-16 06:14:20.308914

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: agm024175936).

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 agm024175936
data_agm024175936
_cell_length_a     7.51781
_cell_length_b     7.51781
_cell_length_c     7.51781
_cell_angle_alpha  134.46861
_cell_angle_beta   100.76419
_cell_angle_gamma  96.47180
_cell_volume       279.32752
_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 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.50000 0.50000 0.50000 1.00000
  Nb2 Nb 0.50000 0.00000 0.00000 1.00000
  Nb3 Nb 0.00000 0.50000 0.00000 1.00000
  Nb4 Nb 0.00000 0.00000 0.50000 1.00000
  Nb5 Nb 0.74862 0.50000 0.24862 1.00000
  Nb6 Nb 0.25138 0.50000 0.75138 1.00000
  Sn1 Sn 0.66674 0.66674 0.00000 1.00000
  Sn2 Sn 0.33326 0.33326 0.00000 1.00000
  Sn3 Sn 0.33572 0.00000 0.33572 1.00000
  Sn4 Sn 0.66428 0.00000 0.66428 1.00000
  Sn5 Sn 0.16434 0.66434 0.50000 1.00000
  Sn6 Sn 0.83566 0.33566 0.50000 1.00000
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