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U3Te5(PbO4)8

Alexandria ALEX

Alex-ID: agm005284277 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
U3Te5(PbO4)8
Alex-ID
agm005284277
Elements
4
Sites
48
Space group
P-1 (#2)
Crystal system
triclinic
Volume
726.57
ų
Cell a
5.8683
Å
Cell b
15.6020
Å
Cell c
7.9364
Å
α angle
89.91
°
β angle
90.50
°
γ angle
89.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U3Te5(PbO4)8
U
3.00 · 6.3%
Te
5.00 · 10.4%
Pb
8.00 · 16.7%
O
32.00 · 66.7%

Energy & Stability

Energy above hull
0.0162
eV/atom
Formation energy
-2.0890
eV/atom
Corrected total energy
-338.1765
eV
Raw total energy
-315.7032
eV

Electronic Structure

Indirect band gap
1.8450
eV
Direct band gap
1.8450
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C8D32_1_spg2

Decomposition

UTe(PbO4)2 TePbO4

Computed at

2024-10-12 16:25:34

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: agm005284277).

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 agm005284277
data_agm005284277
_cell_length_a     5.86831
_cell_length_b     15.60204
_cell_length_c     7.93638
_cell_angle_alpha  89.90657
_cell_angle_beta   90.50059
_cell_angle_gamma  89.39783
_cell_volume       726.56747
_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 0.99580 0.25105 0.50018 1.00000
  U2 U 0.00420 0.74895 0.49982 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.00000 0.00000 0.50000 1.00000
  Te2 Te 0.00000 0.50000 0.50000 1.00000
  Te3 Te 0.99332 0.25501 0.00067 1.00000
  Te4 Te 0.00668 0.74499 0.99933 1.00000
  Te5 Te 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.48829 0.16862 0.18414 1.00000
  Pb2 Pb 0.48770 0.65467 0.18884 1.00000
  Pb3 Pb 0.50864 0.41939 0.29055 1.00000
  Pb4 Pb 0.50891 0.91546 0.31418 1.00000
  Pb5 Pb 0.51230 0.34533 0.81116 1.00000
  Pb6 Pb 0.51171 0.83138 0.81586 1.00000
  Pb7 Pb 0.49109 0.08454 0.68582 1.00000
  Pb8 Pb 0.49136 0.58061 0.70945 1.00000
  O1 O 0.87250 0.13710 0.00127 1.00000
  O2 O 0.87921 0.62355 0.99717 1.00000
  O3 O 0.12727 0.38382 0.49095 1.00000
  O4 O 0.13267 0.88338 0.49277 1.00000
  O5 O 0.12079 0.37645 0.00283 1.00000
  O6 O 0.12750 0.86290 0.99873 1.00000
  O7 O 0.86733 0.11662 0.50723 1.00000
  O8 O 0.87273 0.61618 0.50905 1.00000
  O9 O 0.88894 0.48976 0.25025 1.00000
  O10 O 0.88835 0.98723 0.26563 1.00000
  O11 O 0.10667 0.23895 0.23339 1.00000
  O12 O 0.11638 0.72873 0.23283 1.00000
  O13 O 0.11165 0.01277 0.73437 1.00000
  O14 O 0.11106 0.51024 0.74975 1.00000
  O15 O 0.88362 0.27127 0.76717 1.00000
  O16 O 0.89333 0.76105 0.76661 1.00000
  O17 O 0.70099 0.28377 0.43117 1.00000
  O18 O 0.70934 0.78349 0.43393 1.00000
  O19 O 0.29435 0.03428 0.06363 1.00000
  O20 O 0.29722 0.52908 0.06562 1.00000
  O21 O 0.29066 0.21651 0.56607 1.00000
  O22 O 0.29901 0.71623 0.56883 1.00000
  O23 O 0.70278 0.47092 0.93438 1.00000
  O24 O 0.70565 0.96572 0.93637 1.00000
  O25 O 0.29273 0.21883 0.93355 1.00000
  O26 O 0.30410 0.70484 0.93124 1.00000
  O27 O 0.70423 0.45935 0.55702 1.00000
  O28 O 0.70489 0.95849 0.56762 1.00000
  O29 O 0.69590 0.29516 0.06876 1.00000
  O30 O 0.70727 0.78117 0.06645 1.00000
  O31 O 0.29511 0.04151 0.43238 1.00000
  O32 O 0.29577 0.54065 0.44298 1.00000
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