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UAl7Pt2

Alexandria ALEX

Alex-ID: agm044556014 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
UAl7Pt2
Alex-ID
agm044556014
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
181.37
ų
Cell a
10.4821
Å
Cell b
10.4821
Å
Cell c
10.4821
Å
α angle
156.61
°
β angle
156.61
°
γ angle
33.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl7Pt2
U
1.00 · 10.0%
Al
7.00 · 70.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.6150
eV/atom
Corrected total energy
-55.7388
eV
Raw total energy
-55.7388
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2259
Total magnetisation
2.1984
μB

Additional Information

Prototype ID

AB2C7_1867_spg139

Decomposition

UAl7Pt2

Computed at

2024-11-01 12:26:10.732324

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: agm044556014).

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 agm044556014
data_agm044556014
_cell_length_a     10.48210
_cell_length_b     10.48210
_cell_length_c     10.48210
_cell_angle_alpha  156.60836
_cell_angle_beta   156.60836
_cell_angle_gamma  33.31901
_cell_volume       181.36672
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.25000 0.75000 0.50000 1.00000
  Al3 Al 0.75000 0.25000 0.50000 1.00000
  Al4 Al 0.10511 0.60511 0.50000 1.00000
  Al5 Al 0.60511 0.10511 0.50000 1.00000
  Al6 Al 0.89489 0.39489 0.50000 1.00000
  Al7 Al 0.39489 0.89489 0.50000 1.00000
  Pt1 Pt 0.32711 0.32711 0.00000 1.00000
  Pt2 Pt 0.67289 0.67289 0.00000 1.00000
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