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U2P2SeO12

Alexandria ALEX

Alex-ID: agm019519476 · Space group: Pc (#7)

Alexandria Database API

Basic Information

Formula
U2P2SeO12
Alex-ID
agm019519476
Elements
4
Sites
68
Space group
Pc (#7)
Crystal system
monoclinic
Volume
1,184.29
ų
Cell a
9.8748
Å
Cell b
9.0143
Å
Cell c
15.7995
Å
α angle
57.36
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2P2SeO12
U
8.00 · 11.8%
P
8.00 · 11.8%
Se
4.00 · 5.9%
O
48.00 · 70.6%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-2.8607
eV/atom
Corrected total energy
-580.0706
eV
Raw total energy
-546.3607
eV

Electronic Structure

Indirect band gap
0.1098
eV
Direct band gap
0.1098
eV
DOS at Fermi level
22.0376
Total magnetisation
-0.3954
μB

Additional Information

Prototype ID

AB2C2D12_2_spg7

Decomposition

UPO5 SeO2

Computed at

2024-10-25 18:38:34.297158

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: agm019519476).

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 agm019519476
data_agm019519476
_cell_length_a     9.87478
_cell_length_b     9.01429
_cell_length_c     15.79953
_cell_angle_alpha  57.36058
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1184.28769
_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 0.23718 0.36579 0.37865 1.00000
  U2 U 0.73229 0.64204 0.11648 1.00000
  U3 U 0.26851 0.86307 0.87696 1.00000
  U4 U 0.77049 0.13771 0.62305 1.00000
  U5 U 0.26771 0.64204 0.61648 1.00000
  U6 U 0.76282 0.36579 0.87865 1.00000
  U7 U 0.22951 0.13771 0.12305 1.00000
  U8 U 0.73149 0.86307 0.37696 1.00000
  P1 P 0.38201 0.74761 0.13822 1.00000
  P2 P 0.62704 0.00417 0.86505 1.00000
  P3 P 0.11566 0.99010 0.63163 1.00000
  P4 P 0.61799 0.74761 0.63822 1.00000
  P5 P 0.88434 0.99010 0.13163 1.00000
  P6 P 0.37296 0.00417 0.36505 1.00000
  P7 P 0.99855 0.53401 0.99637 1.00000
  P8 P 0.00145 0.53401 0.49637 1.00000
  Se1 Se 0.85855 0.27101 0.37126 1.00000
  Se2 Se 0.14145 0.27101 0.87126 1.00000
  Se3 Se 0.49264 0.47812 0.51837 1.00000
  Se4 Se 0.50736 0.47812 0.01837 1.00000
  O1 O 0.90029 0.55037 0.06887 1.00000
  O2 O 0.39676 0.40720 0.45430 1.00000
  O3 O 0.59187 0.29524 0.59275 1.00000
  O4 O 0.07932 0.70831 0.93915 1.00000
  O5 O 0.60324 0.40720 0.95430 1.00000
  O6 O 0.09971 0.55037 0.56887 1.00000
  O7 O 0.92068 0.70831 0.43915 1.00000
  O8 O 0.40813 0.29524 0.09275 1.00000
  O9 O 0.76683 0.43371 0.27130 1.00000
  O10 O 0.31970 0.58573 0.23215 1.00000
  O11 O 0.72693 0.03963 0.77950 1.00000
  O12 O 0.18951 0.98429 0.71840 1.00000
  O13 O 0.68030 0.58573 0.73215 1.00000
  O14 O 0.23317 0.43371 0.77130 1.00000
  O15 O 0.81049 0.98429 0.21840 1.00000
  O16 O 0.27307 0.03963 0.27950 1.00000
  O17 O 0.08343 0.50816 0.42195 1.00000
  O18 O 0.62206 0.43968 0.11190 1.00000
  O19 O 0.33457 0.67102 0.87679 1.00000
  O20 O 0.90511 0.37448 0.56172 1.00000
  O21 O 0.37794 0.43968 0.61190 1.00000
  O22 O 0.91657 0.50816 0.92195 1.00000
  O23 O 0.09489 0.37448 0.06172 1.00000
  O24 O 0.66543 0.67102 0.37679 1.00000
  O25 O 0.10962 0.32695 0.30706 1.00000
  O26 O 0.54027 0.72667 0.14566 1.00000
  O27 O 0.48137 0.98021 0.84060 1.00000
  O28 O 0.95892 0.99973 0.64292 1.00000
  O29 O 0.45973 0.72667 0.64566 1.00000
  O30 O 0.89038 0.32695 0.80706 1.00000
  O31 O 0.04108 0.99973 0.14292 1.00000
  O32 O 0.51863 0.98021 0.34060 1.00000
  O33 O 0.85779 0.81614 0.13477 1.00000
  O34 O 0.36467 0.15467 0.38362 1.00000
  O35 O 0.65637 0.91420 0.63902 1.00000
  O36 O 0.17642 0.08840 0.86422 1.00000
  O37 O 0.63533 0.15467 0.88362 1.00000
  O38 O 0.14221 0.81614 0.63477 1.00000
  O39 O 0.82358 0.08840 0.36422 1.00000
  O40 O 0.34363 0.91420 0.13902 1.00000
  O41 O 0.74734 0.22605 0.46691 1.00000
  O42 O 0.33430 0.76337 0.04030 1.00000
  O43 O 0.67748 0.82738 0.96120 1.00000
  O44 O 0.16097 0.14515 0.52878 1.00000
  O45 O 0.66570 0.76337 0.54030 1.00000
  O46 O 0.25266 0.22605 0.96691 1.00000
  O47 O 0.83903 0.14515 0.02878 1.00000
  O48 O 0.32252 0.82738 0.46120 1.00000
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