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Ba2U(PO5)2

Alexandria ALEX

Alex-ID: agm005268176 · Space group: C2/m (#12)

Basic Information

Formula
Ba2U(PO5)2
Alex-ID
agm005268176
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.98
ų
Cell a
5.5190
Å
Cell b
6.9556
Å
Cell c
7.1560
Å
α angle
101.66
°
β angle
90.00
°
γ angle
113.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2U(PO5)2
Ba
2.00 · 13.3%
U
1.00 · 6.7%
P
2.00 · 13.3%
O
10.00 · 66.7%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-3.3337
eV/atom
Corrected total energy
-125.5405
eV
Raw total energy
-118.5176
eV

Electronic Structure

Indirect band gap
2.1129
eV
Direct band gap
2.1169
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D10_82_spg12

Decomposition

Ba2U(PO5)2

Computed at

2022-12-12 11:09:20.987407

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: agm005268176).

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 agm005268176
data_agm005268176
_cell_length_a     5.51902
_cell_length_b     6.95560
_cell_length_c     7.15603
_cell_angle_alpha  101.65734
_cell_angle_beta   90.00000
_cell_angle_gamma  113.37405
_cell_volume       245.97723
_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
  Ba1 Ba 0.16168 0.32336 0.20447 1.00000
  Ba2 Ba 0.83832 0.67664 0.79553 1.00000
  U1 U 0.50000 0.00000 0.50000 1.00000
  P1 P 0.14555 0.29110 0.72613 1.00000
  P2 P 0.85445 0.70890 0.27387 1.00000
  O1 O 0.46613 0.93225 0.73446 1.00000
  O2 O 0.53387 0.06775 0.26554 1.00000
  O3 O 0.91298 0.27766 0.58725 1.00000
  O4 O 0.36468 0.27766 0.58725 1.00000
  O5 O 0.08702 0.72234 0.41275 1.00000
  O6 O 0.63532 0.72234 0.41275 1.00000
  O7 O 0.25405 0.50811 0.86943 1.00000
  O8 O 0.74595 0.49189 0.13057 1.00000
  O9 O 0.05099 0.10197 0.82502 1.00000
  O10 O 0.94901 0.89803 0.17498 1.00000
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