Navigation

HEAS Data Platform · Materials Science Database

UPbIO4

Alexandria ALEX

Alex-ID: agm005047784 · Space group: C2/m (#12)

Basic Information

Formula
UPbIO4
Alex-ID
agm005047784
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.81
ų
Cell a
9.4157
Å
Cell b
9.4157
Å
Cell c
5.8629
Å
α angle
69.43
°
β angle
69.43
°
γ angle
46.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPbIO4
U
2.00 · 14.3%
Pb
2.00 · 14.3%
I
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2536
eV/atom
Formation energy
-2.3048
eV/atom
Corrected total energy
-105.0262
eV
Raw total energy
-99.4079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
5.0798
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_798_spg12

Decomposition

UPbO4 I

Computed at

2022-08-01 02:16:13.615391

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: agm005047784).

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 agm005047784
data_agm005047784
_cell_length_a     9.41566
_cell_length_b     9.41566
_cell_length_c     5.86289
_cell_angle_alpha  69.42671
_cell_angle_beta   69.42671
_cell_angle_gamma  46.04120
_cell_volume       345.80711
_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 0.60659 0.60659 0.82746 1.00000
  U2 U 0.39341 0.39341 0.17254 1.00000
  Pb1 Pb 0.23468 0.23468 0.92862 1.00000
  Pb2 Pb 0.76532 0.76532 0.07138 1.00000
  I1 I 0.97750 0.97750 0.27576 1.00000
  I2 I 0.02250 0.02250 0.72424 1.00000
  O1 O 0.33401 0.33401 0.52723 1.00000
  O2 O 0.66599 0.66599 0.47277 1.00000
  O3 O 0.13120 0.51144 0.09826 1.00000
  O4 O 0.52289 0.52289 0.17668 1.00000
  O5 O 0.48856 0.86880 0.90174 1.00000
  O6 O 0.51144 0.13120 0.09826 1.00000
  O7 O 0.47711 0.47711 0.82332 1.00000
  O8 O 0.86880 0.48856 0.90174 1.00000
Get direct link