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U8Sn6H

Alexandria ALEX

Alex-ID: agm072684591 · Space group: P-1 (#2)

Basic Information

Formula
U8Sn6H
Alex-ID
agm072684591
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
337.26
ų
Cell a
6.8853
Å
Cell b
7.1461
Å
Cell c
7.6687
Å
α angle
74.50
°
β angle
72.45
°
γ angle
72.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U8Sn6H
U
8.00 · 53.3%
Sn
6.00 · 40.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
0.0128
eV/atom
Corrected total energy
-117.3697
eV
Raw total energy
-117.3697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
28.2900
Total magnetisation
3.7461
μB

Additional Information

Prototype ID

AB6C8_113_spg148

Decomposition

U2SnH2 USn3 U2Sn

Computed at

2024-10-06 13:59:35.469892

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: agm072684591).

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 agm072684591
data_agm072684591
_cell_length_a     6.88532
_cell_length_b     7.14609
_cell_length_c     7.66870
_cell_angle_alpha  74.50340
_cell_angle_beta   72.45452
_cell_angle_gamma  72.93688
_cell_volume       337.25772
_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 0.74322 0.80128 0.78223 1.00000
  U2 U 0.25678 0.19872 0.21777 1.00000
  U3 U 0.05784 0.66087 0.94152 1.00000
  U4 U 0.63304 0.96092 0.12513 1.00000
  U5 U 0.93211 0.07782 0.64251 1.00000
  U6 U 0.94216 0.33913 0.05848 1.00000
  U7 U 0.36696 0.03908 0.87487 1.00000
  U8 U 0.06789 0.92218 0.35749 1.00000
  Sn1 Sn 0.84627 0.56118 0.38534 1.00000
  Sn2 Sn 0.57597 0.39642 0.84310 1.00000
  Sn3 Sn 0.40664 0.81004 0.56684 1.00000
  Sn4 Sn 0.15373 0.43882 0.61466 1.00000
  Sn5 Sn 0.42403 0.60358 0.15690 1.00000
  Sn6 Sn 0.59336 0.18996 0.43316 1.00000
  H1 H 0.00000 0.00000 0.00000 1.00000
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