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UAl4H8Pt

Alexandria ALEX

Alex-ID: agm006809704 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
UAl4H8Pt
Alex-ID
agm006809704
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
133.90
ų
Cell a
5.7668
Å
Cell b
5.7668
Å
Cell c
5.7668
Å
α angle
59.45
°
β angle
59.45
°
γ angle
59.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl4H8Pt
U
1.00 · 7.1%
Al
4.00 · 28.6%
H
8.00 · 57.1%
Pt
1.00 · 7.1%

Energy & Stability

Energy above hull
0.3659
eV/atom
Formation energy
0.0095
eV/atom
Corrected total energy
-58.1434
eV
Raw total energy
-58.1434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
6.1138
Total magnetisation
2.4054
μB

Additional Information

Prototype ID

ABC4D8_115_spg160

Decomposition

Al21Pt8 Al2Pt U4H15 AlH3

Computed at

2024-01-28 10:32:19.372867

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: agm006809704).

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 agm006809704
data_agm006809704
_cell_length_a     5.76679
_cell_length_b     5.76679
_cell_length_c     5.76679
_cell_angle_alpha  59.44599
_cell_angle_beta   59.44599
_cell_angle_gamma  59.44599
_cell_volume       133.89938
_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 0.61031 0.61031 0.61031 1.00000
  Al1 Al 0.36662 0.36662 0.36662 1.00000
  Al2 Al 0.97669 0.97669 0.45138 1.00000
  Al3 Al 0.45138 0.97669 0.97669 1.00000
  Al4 Al 0.97669 0.45138 0.97669 1.00000
  H1 H 0.76521 0.76521 0.14440 1.00000
  H2 H 0.14440 0.76521 0.76521 1.00000
  H3 H 0.76521 0.14440 0.76521 1.00000
  H4 H 0.76216 0.76216 0.76216 1.00000
  H5 H 0.36360 0.36360 0.74086 1.00000
  H6 H 0.74086 0.36360 0.36360 1.00000
  H7 H 0.36360 0.74086 0.36360 1.00000
  H8 H 0.21649 0.21649 0.21649 1.00000
  Pt1 Pt 0.99673 0.99673 0.99673 1.00000
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