UAs2(PbO5)2

Alexandria ALEX

Alex-ID: agm019449086 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

UAs2(PbO5)2

Alex-ID

agm019449086

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

526.83

Å³

Cell a

6.9516

Cell b

7.2214

Cell c

10.8771

α angle

85.92

β angle

77.27

γ angle

81.89

Composition

Element Composition (atomic fraction)

Composition Info

Formula

UAs2(PbO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0000

eV/atom

Formation energy

-2.2509

eV/atom

Corrected total energy

-222.6992

Raw total energy

-208.6534

Electronic Structure

Indirect band gap

1.9373

Direct band gap

1.9508

DOS at Fermi level

0.0000

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_27_spg2

Decomposition

UAs2(PbO5)2

Computed at

2024-09-30 20:38:40.106968

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: agm019449086).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm019449086
data_agm019449086
_cell_length_a     6.95161
_cell_length_b     7.22143
_cell_length_c     10.87707
_cell_angle_alpha  85.92073
_cell_angle_beta   77.27311
_cell_angle_gamma  81.88538
_cell_volume       526.83416
_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 0.89829 0.61997 0.84247 1.00000
  U2 U 0.10171 0.38003 0.15753 1.00000
  As1 As 0.72459 0.81805 0.55245 1.00000
  As2 As 0.27541 0.18195 0.44755 1.00000
  As3 As 0.37990 0.53708 0.81937 1.00000
  As4 As 0.62010 0.46292 0.18063 1.00000
  Pb1 Pb 0.25267 0.05761 0.77190 1.00000
  Pb2 Pb 0.74733 0.94239 0.22810 1.00000
  Pb3 Pb 0.71443 0.29815 0.54488 1.00000
  Pb4 Pb 0.28557 0.70185 0.45512 1.00000
  O1 O 0.85610 0.91412 0.41587 1.00000
  O2 O 0.14390 0.08588 0.58413 1.00000
  O3 O 0.56263 0.64501 0.85592 1.00000
  O4 O 0.43737 0.35499 0.14408 1.00000
  O5 O 0.86597 0.85663 0.89941 1.00000
  O6 O 0.13403 0.14337 0.10059 1.00000
  O7 O 0.80833 0.49763 0.04986 1.00000
  O8 O 0.19167 0.50237 0.95014 1.00000
  O9 O 0.46545 0.32922 0.74838 1.00000
  O10 O 0.53455 0.67078 0.25162 1.00000
  O11 O 0.42571 0.99846 0.36790 1.00000
  O12 O 0.57429 0.00154 0.63210 1.00000
  O13 O 0.59119 0.64659 0.52643 1.00000
  O14 O 0.40881 0.35341 0.47357 1.00000
  O15 O 0.04946 0.62044 0.21240 1.00000
  O16 O 0.95054 0.37956 0.78760 1.00000
  O17 O 0.76499 0.30611 0.26274 1.00000
  O18 O 0.23501 0.69389 0.73726 1.00000
  O19 O 0.10525 0.29087 0.36390 1.00000
  O20 O 0.89475 0.70913 0.63610 1.00000

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