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UH4Pt

Alexandria ALEX

Alex-ID: agm007365280 · Space group: Cmc2_1 (#36)

Basic Information

Formula
UH4Pt
Alex-ID
agm007365280
Elements
3
Sites
12
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
112.83
ų
Cell a
6.5821
Å
Cell b
6.5821
Å
Cell c
4.8535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH4Pt
U
2.00 · 16.7%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0584
eV/atom
Formation energy
-0.2805
eV/atom
Corrected total energy
-64.0357
eV
Raw total energy
-64.0357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0221
eV
DOS at Fermi level
8.8937
Total magnetisation
5.3330
μB

Additional Information

Prototype ID

ABC4_1123_spg63

Decomposition

U(H3Pt)4 U4H15 UPt3

Computed at

2024-02-09 07:56:37

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: agm007365280).

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 agm007365280
data_agm007365280
_cell_length_a     6.58207
_cell_length_b     6.58207
_cell_length_c     4.85355
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.54841
_cell_volume       112.82978
_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 0.83900 0.16100 0.74047 1.00000
  U2 U 0.16100 0.83900 0.24047 1.00000
  H1 H 0.68435 0.31565 0.96444 1.00000
  H2 H 0.31565 0.68435 0.46444 1.00000
  H3 H 0.73955 0.26045 0.37245 1.00000
  H4 H 0.26045 0.73955 0.87245 1.00000
  H5 H 0.93450 0.06550 0.26111 1.00000
  H6 H 0.06550 0.93450 0.76111 1.00000
  H7 H 0.42842 0.57158 0.89981 1.00000
  H8 H 0.57158 0.42842 0.39981 1.00000
  Pt1 Pt 0.56264 0.43736 0.76272 1.00000
  Pt2 Pt 0.43736 0.56264 0.26272 1.00000
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