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UH4Pt3

Alexandria ALEX

Alex-ID: agm006445271 · Space group: P1 (#1)

Basic Information

Formula
UH4Pt3
Alex-ID
agm006445271
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
93.36
ų
Cell a
4.1042
Å
Cell b
5.0355
Å
Cell c
4.5879
Å
α angle
87.30
°
β angle
80.60
°
γ angle
87.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH4Pt3
U
1.00 · 12.5%
H
4.00 · 50.0%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2034
eV/atom
Formation energy
-0.1607
eV/atom
Corrected total energy
-43.7965
eV
Raw total energy
-43.7965
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
5.9308
Total magnetisation
1.3112
μB

Additional Information

Prototype ID

AB3C4_220_spg8

Decomposition

U(H3Pt)4 U4H15 UPt3

Computed at

2024-02-27 19:06:15.438672

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: agm006445271).

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 agm006445271
data_agm006445271
_cell_length_a     4.10423
_cell_length_b     5.03552
_cell_length_c     4.58789
_cell_angle_alpha  87.30298
_cell_angle_beta   80.59875
_cell_angle_gamma  87.28251
_cell_volume       93.36453
_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 0.87850 0.96906 0.99246 1.00000
  H1 H 0.49666 0.43547 0.07497 1.00000
  H2 H 0.04003 0.60762 0.53311 1.00000
  H3 H 0.33322 0.97104 0.20091 1.00000
  H4 H 0.81359 0.14121 0.46511 1.00000
  Pt1 Pt 0.44926 0.94560 0.57660 1.00000
  Pt2 Pt 0.23221 0.45111 0.81642 1.00000
  Pt3 Pt 0.75653 0.47889 0.34043 1.00000
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