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U2Pb2Au15

Alexandria ALEX

Alex-ID: agm008656352 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U2Pb2Au15
Alex-ID
agm008656352
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
401.50
ų
Cell a
7.4143
Å
Cell b
7.4143
Å
Cell c
7.4143
Å
α angle
84.09
°
β angle
84.09
°
γ angle
84.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Pb2Au15
U
2.00 · 10.5%
Pb
2.00 · 10.5%
Au
15.00 · 78.9%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
-0.0012
eV/atom
Corrected total energy
-79.1768
eV
Raw total energy
-79.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.6310
Total magnetisation
6.4503
μB

Additional Information

Prototype ID

A2B2C15_9_spg166

Decomposition

UAu4 PbAu2 Au

Computed at

2024-03-10 02:19:34.850577

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: agm008656352).

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 agm008656352
data_agm008656352
_cell_length_a     7.41432
_cell_length_b     7.41432
_cell_length_c     7.41432
_cell_angle_alpha  84.08947
_cell_angle_beta   84.08947
_cell_angle_gamma  84.08947
_cell_volume       401.49729
_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 0.36475 0.36475 0.36475 1.00000
  U2 U 0.63525 0.63525 0.63525 1.00000
  Pb1 Pb 0.10572 0.10572 0.10572 1.00000
  Pb2 Pb 0.89428 0.89428 0.89428 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.00000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.00000 1.00000
  Au4 Au 0.65703 0.00000 0.34297 1.00000
  Au5 Au 0.34297 0.65703 0.00000 1.00000
  Au6 Au 0.00000 0.34297 0.65703 1.00000
  Au7 Au 0.65703 0.34297 0.00000 1.00000
  Au8 Au 0.00000 0.65703 0.34297 1.00000
  Au9 Au 0.34297 0.00000 0.65703 1.00000
  Au10 Au 0.66367 0.18447 0.66367 1.00000
  Au11 Au 0.66367 0.66367 0.18447 1.00000
  Au12 Au 0.18447 0.66367 0.66367 1.00000
  Au13 Au 0.33633 0.81553 0.33633 1.00000
  Au14 Au 0.33633 0.33633 0.81553 1.00000
  Au15 Au 0.81553 0.33633 0.33633 1.00000
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