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UPaO5

Alexandria ALEX

Alex-ID: agm005748367 · Space group: C2/c (#15)

Basic Information

Formula
UPaO5
Alex-ID
agm005748367
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.80
ų
Cell a
5.7624
Å
Cell b
5.7624
Å
Cell c
8.0329
Å
α angle
69.79
°
β angle
69.79
°
γ angle
72.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UPaO5
U
2.00 · 14.3%
Pa
2.00 · 14.3%
O
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.9146
eV/atom
Corrected total energy
-145.9600
eV
Raw total energy
-138.9371
eV

Electronic Structure

Indirect band gap
0.3169
eV
Direct band gap
0.3169
eV
DOS at Fermi level
3.1845
Total magnetisation
2.0026
μB

Additional Information

Prototype ID

ABC5_294_spg9

Decomposition

UPaO5

Computed at

2023-07-14 19:59:08.638123

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: agm005748367).

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 agm005748367
data_agm005748367
_cell_length_a     5.76241
_cell_length_b     5.76241
_cell_length_c     8.03293
_cell_angle_alpha  69.79119
_cell_angle_beta   69.79115
_cell_angle_gamma  72.42385
_cell_volume       229.79919
_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 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.00000 0.50000 1.00000
  Pa1 Pa 0.53465 0.46535 0.75000 1.00000
  Pa2 Pa 0.46535 0.53465 0.25000 1.00000
  O1 O 0.28416 0.23405 0.86618 1.00000
  O2 O 0.31375 0.70264 0.53967 1.00000
  O3 O 0.23405 0.28416 0.36618 1.00000
  O4 O 0.88547 0.11453 0.75000 1.00000
  O5 O 0.29736 0.68625 0.96033 1.00000
  O6 O 0.70264 0.31375 0.03967 1.00000
  O7 O 0.11453 0.88547 0.25000 1.00000
  O8 O 0.76595 0.71584 0.63382 1.00000
  O9 O 0.68625 0.29736 0.46033 1.00000
  O10 O 0.71584 0.76595 0.13382 1.00000
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