USn2(PO5)2

Alexandria ALEX

Alex-ID: agm019429092 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

USn2(PO5)2

Alex-ID

agm019429092

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

484.05

Å³

Cell a

6.7710

Cell b

6.9113

Cell c

10.6545

α angle

87.23

β angle

78.44

γ angle

82.38

Composition

Element Composition (atomic fraction)

Composition Info

Formula

USn2(PO5)2

2.00 · 6.7%

4.00 · 13.3%

20.00 · 66.7%

Energy & Stability

Energy above hull

0.0075

eV/atom

Formation energy

-2.7287

eV/atom

Corrected total energy

-241.2516

Raw total energy

-227.2058

Electronic Structure

Indirect band gap

1.4782

Direct band gap

1.4836

DOS at Fermi level

-0.0002

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C2D10_27_spg2

Decomposition

Sn3(PO4)2 UPO5 SnO2

Computed at

2024-12-11 07:08:20

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: agm019429092).

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 agm019429092
data_agm019429092
_cell_length_a     6.77097
_cell_length_b     6.91133
_cell_length_c     10.65454
_cell_angle_alpha  87.23266
_cell_angle_beta   78.44367
_cell_angle_gamma  82.37611
_cell_volume       484.04806
_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 0.87860 0.62276 0.84198 1.00000
  U2 U 0.12140 0.37724 0.15802 1.00000
  Sn1 Sn 0.25899 0.05571 0.75959 1.00000
  Sn2 Sn 0.74101 0.94429 0.24041 1.00000
  Sn3 Sn 0.69234 0.30837 0.56622 1.00000
  Sn4 Sn 0.30766 0.69163 0.43378 1.00000
  P1 P 0.71076 0.82122 0.55526 1.00000
  P2 P 0.28924 0.17878 0.44474 1.00000
  P3 P 0.35803 0.53857 0.82068 1.00000
  P4 P 0.64197 0.46143 0.17932 1.00000
  O1 O 0.82599 0.90474 0.42796 1.00000
  O2 O 0.17401 0.09526 0.57204 1.00000
  O3 O 0.53417 0.63263 0.85315 1.00000
  O4 O 0.46583 0.36737 0.14685 1.00000
  O5 O 0.84507 0.87173 0.89633 1.00000
  O6 O 0.15493 0.12827 0.10367 1.00000
  O7 O 0.79864 0.51281 0.05794 1.00000
  O8 O 0.20136 0.48719 0.94206 1.00000
  O9 O 0.43913 0.34907 0.74282 1.00000
  O10 O 0.56087 0.65093 0.25718 1.00000
  O11 O 0.42372 0.00341 0.36866 1.00000
  O12 O 0.57628 0.99659 0.63134 1.00000
  O13 O 0.57549 0.66607 0.53067 1.00000
  O14 O 0.42451 0.33393 0.46933 1.00000
  O15 O 0.07756 0.62855 0.21393 1.00000
  O16 O 0.92244 0.37145 0.78607 1.00000
  O17 O 0.77520 0.31456 0.25425 1.00000
  O18 O 0.22480 0.68544 0.74575 1.00000
  O19 O 0.13745 0.28105 0.36521 1.00000
  O20 O 0.86255 0.71895 0.63479 1.00000

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