Navigation

HEAS Data Platform · Materials Science Database

UP2C2(NO4)2

Alexandria ALEX

Alex-ID: agm005256347 · Space group: P-1 (#2)

Basic Information

Formula
UP2C2(NO4)2
Alex-ID
agm005256347
Elements
5
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
255.88
ų
Cell a
5.5411
Å
Cell b
5.5380
Å
Cell c
9.9089
Å
α angle
79.13
°
β angle
102.59
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UP2C2(NO4)2
U
1.00 · 6.7%
P
2.00 · 13.3%
C
2.00 · 13.3%
N
2.00 · 13.3%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2330
eV/atom
Formation energy
-1.9898
eV/atom
Corrected total energy
-125.9730
eV
Raw total energy
-120.3546
eV

Electronic Structure

Indirect band gap
0.8603
eV
Direct band gap
0.8603
eV
DOS at Fermi level
-0.2443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E8_21_spg2

Decomposition

U2(PO4)3 U(PO3)4 CO2 N2 C

Computed at

2023-05-07 00:40:53.267523

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: agm005256347).

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 agm005256347
data_agm005256347
_cell_length_a     5.54115
_cell_length_b     5.53795
_cell_length_c     9.90892
_cell_angle_alpha  79.12765
_cell_angle_beta   102.58836
_cell_angle_gamma  119.99027
_cell_volume       255.88390
_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 0.00000 0.50000 0.00000 1.00000
  P1 P 0.72208 0.79767 0.18890 1.00000
  P2 P 0.27792 0.20233 0.81110 1.00000
  C1 C 0.52868 0.95642 0.56818 1.00000
  C2 C 0.47132 0.04358 0.43182 1.00000
  N1 N 0.57751 0.88308 0.68439 1.00000
  N2 N 0.42249 0.11692 0.31561 1.00000
  O1 O 0.40056 0.66261 0.11928 1.00000
  O2 O 0.59944 0.33739 0.88072 1.00000
  O3 O 0.85193 0.66228 0.11805 1.00000
  O4 O 0.85172 0.11308 0.12052 1.00000
  O5 O 0.14807 0.33772 0.88195 1.00000
  O6 O 0.14828 0.88692 0.87948 1.00000
  O7 O 0.76677 0.76658 0.34138 1.00000
  O8 O 0.23323 0.23342 0.65862 1.00000
Get direct link