PuUP4H4(CO8)2
Alexandria ALEXAlex-ID: agm005255209 · Space group: P2_1/m (#11)
Basic Information
Formula
PuUP4H4(CO8)2
Alex-ID
agm005255209
Elements
6
Sites
56
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
796.49
ų
Cell a
19.8216
Å
Cell b
5.6856
Å
Cell c
7.1692
Å
α angle
80.34
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
PuUP4H4(CO8)2
Pu
2.00 · 3.6%
U
2.00 · 3.6%
P
8.00 · 14.3%
H
8.00 · 14.3%
C
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.5483
eV/atom
Formation energy
-1.9131
eV/atom
Corrected total energy
-423.1280
eV
Raw total energy
-400.6547
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
14.3979
Total magnetisation
9.1595
μB
Additional Information
Prototype ID
ABC2D4E4F16_1_spg11
Decomposition
PuPO4 PuP2O7 U2(PO4)3 H2O PH3O4 C
Computed at
2024-10-19 08:09:52
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: agm005255209).
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 agm005255209
data_agm005255209
_cell_length_a 19.82163
_cell_length_b 5.68565
_cell_length_c 7.16920
_cell_angle_alpha 80.33613
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 796.49430
_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
Pu1 Pu 0.25000 0.65149 0.84766 1.00000
Pu2 Pu 0.75000 0.34851 0.15234 1.00000
U1 U 0.50000 0.50000 0.50000 1.00000
U2 U 0.00000 0.50000 0.50000 1.00000
P1 P 0.36454 0.87275 0.20522 1.00000
P2 P 0.86454 0.12725 0.79478 1.00000
P3 P 0.63546 0.12725 0.79478 1.00000
P4 P 0.13546 0.87275 0.20522 1.00000
P5 P 0.36711 0.16058 0.80256 1.00000
P6 P 0.86711 0.83942 0.19744 1.00000
P7 P 0.63289 0.83942 0.19744 1.00000
P8 P 0.13289 0.16058 0.80256 1.00000
H1 H 0.45086 0.92642 0.97145 1.00000
H2 H 0.95086 0.07358 0.02855 1.00000
H3 H 0.54914 0.07358 0.02855 1.00000
H4 H 0.04914 0.92642 0.97145 1.00000
H5 H 0.43836 0.19388 0.07071 1.00000
H6 H 0.93836 0.80612 0.92929 1.00000
H7 H 0.56164 0.80612 0.92929 1.00000
H8 H 0.06164 0.19388 0.07071 1.00000
C1 C 0.41304 0.04748 0.01556 1.00000
C2 C 0.91304 0.95252 0.98444 1.00000
C3 C 0.58696 0.95252 0.98444 1.00000
C4 C 0.08696 0.04748 0.01556 1.00000
O1 O 0.32120 0.96187 0.75463 1.00000
O2 O 0.82120 0.03813 0.24537 1.00000
O3 O 0.67880 0.03813 0.24537 1.00000
O4 O 0.17880 0.96187 0.75463 1.00000
O5 O 0.49471 0.66821 0.69296 1.00000
O6 O 0.99471 0.33179 0.30704 1.00000
O7 O 0.50529 0.33179 0.30704 1.00000
O8 O 0.00529 0.66821 0.69296 1.00000
O9 O 0.41695 0.72728 0.33508 1.00000
O10 O 0.91695 0.27272 0.66492 1.00000
O11 O 0.58305 0.27272 0.66492 1.00000
O12 O 0.08305 0.72728 0.33508 1.00000
O13 O 0.25000 0.66165 0.59546 1.00000
O14 O 0.75000 0.33835 0.40454 1.00000
O15 O 0.25000 0.42438 0.16053 1.00000
O16 O 0.75000 0.57562 0.83947 1.00000
O17 O 0.32136 0.70836 0.09875 1.00000
O18 O 0.82136 0.29164 0.90125 1.00000
O19 O 0.67864 0.29164 0.90125 1.00000
O20 O 0.17864 0.70836 0.09875 1.00000
O21 O 0.32110 0.02532 0.31332 1.00000
O22 O 0.82110 0.97468 0.68668 1.00000
O23 O 0.67890 0.97468 0.68668 1.00000
O24 O 0.17890 0.02532 0.31332 1.00000
O25 O 0.41795 0.24767 0.64637 1.00000
O26 O 0.91795 0.75233 0.35363 1.00000
O27 O 0.58205 0.75233 0.35363 1.00000
O28 O 0.08205 0.24767 0.64637 1.00000
O29 O 0.32346 0.37452 0.84670 1.00000
O30 O 0.82346 0.62548 0.15330 1.00000
O31 O 0.67654 0.62548 0.15330 1.00000
O32 O 0.17654 0.37452 0.84670 1.00000
