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UIn3Pb5

Alexandria ALEX

Alex-ID: agm072548321 · Space group: Cm (#8)

Basic Information

Formula
UIn3Pb5
Alex-ID
agm072548321
Elements
3
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
261.45
ų
Cell a
6.0039
Å
Cell b
6.0039
Å
Cell c
10.8487
Å
α angle
76.03
°
β angle
76.03
°
γ angle
43.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UIn3Pb5
U
1.00 · 11.1%
In
3.00 · 33.3%
Pb
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1552
eV/atom
Formation energy
0.1552
eV/atom
Corrected total energy
-36.7424
eV
Raw total energy
-36.7424
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
10.2208
Total magnetisation
3.1703
μB

Additional Information

Prototype ID

AB3C5_1240_spg1

Decomposition

U In Pb

Computed at

2024-09-24 13:28:56.780600

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: agm072548321).

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 agm072548321
data_agm072548321
_cell_length_a     6.00393
_cell_length_b     6.00393
_cell_length_c     10.84872
_cell_angle_alpha  76.02691
_cell_angle_beta   76.02691
_cell_angle_gamma  43.82212
_cell_volume       261.45019
_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 0.47306 0.47306 0.86441 1.00000
  In1 In 0.46015 0.46015 0.54247 1.00000
  In2 In 0.14991 0.14991 0.32493 1.00000
  In3 In 0.81942 0.81942 0.41784 1.00000
  Pb1 Pb 0.49125 0.49125 0.19996 1.00000
  Pb2 Pb 0.79900 0.79900 0.76292 1.00000
  Pb3 Pb 0.14684 0.14684 0.96748 1.00000
  Pb4 Pb 0.13261 0.13261 0.64207 1.00000
  Pb5 Pb 0.81475 0.81475 0.08972 1.00000
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