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HEAS Data Platform · Materials Science Database

UP2O7

Alexandria ALEX

Alex-ID: agm005285578 · Space group: Pna2_1 (#33)

Alexandria Database API

Basic Information

Formula
UP2O7
Alex-ID
agm005285578
Elements
3
Sites
80
Space group
Pna2_1 (#33)
Crystal system
orthorhombic
Volume
1,078.55
ų
Cell a
7.1113
Å
Cell b
11.6766
Å
Cell c
12.9890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UP2O7
U
8.00 · 10.0%
P
16.00 · 20.0%
O
56.00 · 70.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-3.0126
eV/atom
Corrected total energy
-695.5306
eV
Raw total energy
-656.2024
eV

Electronic Structure

Indirect band gap
0.1404
eV
Direct band gap
0.1582
eV
DOS at Fermi level
43.7103
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C7_275_spg33

Decomposition

U(PO3)4 U2(PO4)3 P

Computed at

2023-05-03 22:22:54.496142

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: agm005285578).

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 agm005285578
data_agm005285578
_cell_length_a     7.11127
_cell_length_b     11.67658
_cell_length_c     12.98899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1078.54522
_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 0.70823 0.35922 0.81425 1.00000
  U2 U 0.20823 0.64078 0.18575 1.00000
  U3 U 0.20823 0.14078 0.31425 1.00000
  U4 U 0.70823 0.85922 0.68575 1.00000
  U5 U 0.20869 0.97677 0.82733 1.00000
  U6 U 0.70869 0.02323 0.17267 1.00000
  U7 U 0.70869 0.52323 0.32733 1.00000
  U8 U 0.20869 0.47677 0.67267 1.00000
  P1 P 0.66551 0.16673 0.59759 1.00000
  P2 P 0.16551 0.83327 0.40241 1.00000
  P3 P 0.16551 0.33327 0.09759 1.00000
  P4 P 0.66551 0.66673 0.90241 1.00000
  P5 P 0.73852 0.32712 0.09373 1.00000
  P6 P 0.23852 0.67288 0.90627 1.00000
  P7 P 0.23852 0.17288 0.59373 1.00000
  P8 P 0.73852 0.82712 0.40627 1.00000
  P9 P 0.21241 0.79453 0.62645 1.00000
  P10 P 0.71241 0.20547 0.37355 1.00000
  P11 P 0.71241 0.70547 0.12645 1.00000
  P12 P 0.21241 0.29453 0.87355 1.00000
  P13 P 0.70965 0.54527 0.61651 1.00000
  P14 P 0.20965 0.45473 0.38349 1.00000
  P15 P 0.20965 0.95473 0.11651 1.00000
  P16 P 0.70965 0.04527 0.88349 1.00000
  O1 O 0.45848 0.20180 0.56941 1.00000
  O2 O 0.95848 0.79820 0.43059 1.00000
  O3 O 0.95848 0.29820 0.06941 1.00000
  O4 O 0.45848 0.70180 0.93059 1.00000
  O5 O 0.76377 0.16219 0.48755 1.00000
  O6 O 0.26377 0.83781 0.51245 1.00000
  O7 O 0.26377 0.33781 0.98755 1.00000
  O8 O 0.76377 0.66219 0.01245 1.00000
  O9 O 0.67895 0.04873 0.64262 1.00000
  O10 O 0.17895 0.95127 0.35738 1.00000
  O11 O 0.17895 0.45127 0.14262 1.00000
  O12 O 0.67895 0.54873 0.85738 1.00000
  O13 O 0.75003 0.26156 0.66102 1.00000
  O14 O 0.25003 0.73844 0.33898 1.00000
  O15 O 0.25003 0.23844 0.16102 1.00000
  O16 O 0.75003 0.76156 0.83898 1.00000
  O17 O 0.66505 0.36648 0.98959 1.00000
  O18 O 0.16505 0.63352 0.01041 1.00000
  O19 O 0.16505 0.13352 0.48959 1.00000
  O20 O 0.73137 0.42055 0.17576 1.00000
  O21 O 0.66505 0.86648 0.51041 1.00000
  O22 O 0.16063 0.78752 0.86978 1.00000
  O23 O 0.16063 0.28752 0.63022 1.00000
  O24 O 0.66063 0.71248 0.36978 1.00000
  O25 O 0.88148 0.99013 0.82517 1.00000
  O26 O 0.38148 0.00987 0.17483 1.00000
  O27 O 0.38148 0.50987 0.32517 1.00000
  O28 O 0.88148 0.49013 0.67483 1.00000
  O29 O 0.53354 0.98214 0.83698 1.00000
  O30 O 0.03354 0.01786 0.16302 1.00000
  O31 O 0.03354 0.51786 0.33698 1.00000
  O32 O 0.53354 0.48214 0.66302 1.00000
  O33 O 0.72428 0.02385 0.99920 1.00000
  O34 O 0.22428 0.97615 0.00080 1.00000
  O35 O 0.22428 0.47615 0.49920 1.00000
  O36 O 0.72428 0.52385 0.50080 1.00000
  O37 O 0.69847 0.17421 0.85999 1.00000
  O38 O 0.19847 0.82579 0.14001 1.00000
  O39 O 0.19847 0.32579 0.35999 1.00000
  O40 O 0.69847 0.67421 0.64001 1.00000
  O41 O 0.03034 0.35495 0.83872 1.00000
  O42 O 0.53034 0.64505 0.16128 1.00000
  O43 O 0.53034 0.14505 0.33872 1.00000
  O44 O 0.03034 0.85495 0.66128 1.00000
  O45 O 0.19892 0.16575 0.87557 1.00000
  O46 O 0.69892 0.83425 0.12443 1.00000
  O47 O 0.69892 0.33425 0.37557 1.00000
  O48 O 0.19892 0.66575 0.62443 1.00000
  O49 O 0.37567 0.34288 0.80786 1.00000
  O50 O 0.87567 0.65712 0.19214 1.00000
  O51 O 0.87567 0.15712 0.30786 1.00000
  O52 O 0.37567 0.84288 0.69214 1.00000
  O53 O 0.73137 0.92055 0.32424 1.00000
  O54 O 0.23137 0.07945 0.67576 1.00000
  O55 O 0.23137 0.57945 0.82424 1.00000
  O56 O 0.66063 0.21248 0.13022 1.00000
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