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USn(H4Pt)2

Alexandria ALEX

Alex-ID: agm007451535 · Space group: C2 (#5)

Basic Information

Formula
USn(H4Pt)2
Alex-ID
agm007451535
Elements
4
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
116.89
ų
Cell a
5.7770
Å
Cell b
5.7770
Å
Cell c
5.4417
Å
α angle
70.80
°
β angle
70.80
°
γ angle
43.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USn(H4Pt)2
U
1.00 · 8.3%
Sn
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1850
eV/atom
Formation energy
-0.0781
eV/atom
Corrected total energy
-54.3225
eV
Raw total energy
-54.3225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
8.6645
Total magnetisation
2.5329
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

U(H3Pt)4 U4H15 H10Pt SnPt

Computed at

2024-02-07 22:59:58

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: agm007451535).

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 agm007451535
data_agm007451535
_cell_length_a     5.77698
_cell_length_b     5.77698
_cell_length_c     5.44170
_cell_angle_alpha  70.79789
_cell_angle_beta   70.79789
_cell_angle_gamma  43.48788
_cell_volume       116.88540
_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 0.52143 0.47857 0.00000 1.00000
  Sn1 Sn 0.06457 0.93543 0.50000 1.00000
  H1 H 0.91400 0.87665 0.11572 1.00000
  H2 H 0.77431 0.62254 0.64230 1.00000
  H3 H 0.12335 0.08600 0.88428 1.00000
  H4 H 0.37746 0.22569 0.35770 1.00000
  H5 H 0.57728 0.18927 0.72538 1.00000
  H6 H 0.46703 0.97627 0.05574 1.00000
  H7 H 0.02373 0.53297 0.94426 1.00000
  H8 H 0.81073 0.42272 0.27462 1.00000
  Pt1 Pt 0.20039 0.35115 0.68507 1.00000
  Pt2 Pt 0.64885 0.79961 0.31493 1.00000
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