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UPb2

Alexandria ALEX

Alex-ID: agm005223777 · Space group: Fd-3m (#227)

Basic Information

Formula
UPb2
Alex-ID
agm005223777
Elements
2
Sites
12
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
379.20
ų
Cell a
8.1244
Å
Cell b
8.1244
Å
Cell c
8.1244
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPb2
U
4.00 · 33.3%
Pb
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6602
eV/atom
Formation energy
0.6602
eV/atom
Corrected total energy
-66.8967
eV
Raw total energy
-66.8967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.7620
Total magnetisation
14.2231
μB

Additional Information

Prototype ID

AB2_3306_spg227

Decomposition

Pb U

Computed at

2023-05-06 00:52:45.590516

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: agm005223777).

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 agm005223777
data_agm005223777
_cell_length_a     8.12445
_cell_length_b     8.12445
_cell_length_c     8.12445
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       379.19827
_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 0.62500 0.12500 0.62500 1.00000
  U2 U 0.12500 0.62500 0.62500 1.00000
  U3 U 0.62500 0.62500 0.62500 1.00000
  U4 U 0.62500 0.62500 0.12500 1.00000
  Pb1 Pb 0.34675 0.95976 0.34675 1.00000
  Pb2 Pb 0.95976 0.34675 0.34675 1.00000
  Pb3 Pb 0.90325 0.90325 0.90325 1.00000
  Pb4 Pb 0.29024 0.90325 0.90325 1.00000
  Pb5 Pb 0.90325 0.29024 0.90325 1.00000
  Pb6 Pb 0.90325 0.90325 0.29024 1.00000
  Pb7 Pb 0.34675 0.34675 0.34675 1.00000
  Pb8 Pb 0.34675 0.34675 0.95976 1.00000
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