Navigation

HEAS Data Platform · Materials Science Database

U2(SnH3)3

Alexandria ALEX

Alex-ID: agm006192201 · Space group: P-1 (#2)

Basic Information

Formula
U2(SnH3)3
Alex-ID
agm006192201
Elements
3
Sites
14
Space group
P-1 (#2)
Crystal system
triclinic
Volume
157.91
ų
Cell a
5.9327
Å
Cell b
5.8460
Å
Cell c
6.3269
Å
α angle
77.23
°
β angle
87.91
°
γ angle
130.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2(SnH3)3
U
2.00 · 14.3%
Sn
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
0.0537
eV/atom
Corrected total energy
-62.9902
eV
Raw total energy
-62.9902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
9.6195
Total magnetisation
1.8020
μB

Additional Information

Prototype ID

A2B3C9_502_spg2

Decomposition

U4H15 SnH2 Sn

Computed at

2024-02-02 12:03:35

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: agm006192201).

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 agm006192201
data_agm006192201
_cell_length_a     5.93269
_cell_length_b     5.84599
_cell_length_c     6.32686
_cell_angle_alpha  77.23132
_cell_angle_beta   87.90770
_cell_angle_gamma  130.48358
_cell_volume       157.90524
_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 0.40715 0.74159 0.78867 1.00000
  U2 U 0.59285 0.25841 0.21133 1.00000
  Sn1 Sn 0.24295 0.51243 0.33889 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Sn3 Sn 0.75705 0.48757 0.66111 1.00000
  H1 H 0.73926 0.63080 0.33856 1.00000
  H2 H 0.69442 0.03437 0.45030 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.30558 0.96563 0.54970 1.00000
  H5 H 0.79356 0.84432 0.61886 1.00000
  H6 H 0.20644 0.15568 0.38114 1.00000
  H7 H 0.26074 0.36920 0.66144 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
Get direct link