Navigation

HEAS Data Platform · Materials Science Database

UNi(PO6)2

Alexandria ALEX

Alex-ID: agm009028447 · Space group: P-1 (#2)

Basic Information

Formula
UNi(PO6)2
Alex-ID
agm009028447
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
251.68
ų
Cell a
5.3898
Å
Cell b
5.4013
Å
Cell c
10.3764
Å
α angle
82.08
°
β angle
78.91
°
γ angle
58.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UNi(PO6)2
U
1.00 · 6.3%
Ni
1.00 · 6.3%
P
2.00 · 12.5%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-2.2069
eV/atom
Corrected total energy
-122.7004
eV
Raw total energy
-112.1089
eV

Electronic Structure

Indirect band gap
0.3633
eV
Direct band gap
0.3728
eV
DOS at Fermi level
0.4528
Total magnetisation
3.9592
μB

Additional Information

Prototype ID

ABC2D12_16_spg2

Decomposition

UNi2(PO5)2 Ni(PO3)2 UPO10

Computed at

2024-11-04 00:29:22.059713

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: agm009028447).

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 agm009028447
data_agm009028447
_cell_length_a     5.38979
_cell_length_b     5.40129
_cell_length_c     10.37642
_cell_angle_alpha  82.08307
_cell_angle_beta   78.91301
_cell_angle_gamma  58.19057
_cell_volume       251.67561
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  P1 P 0.61410 0.65269 0.18034 1.00000
  P2 P 0.38590 0.34731 0.81966 1.00000
  O1 O 0.86172 0.35333 0.12208 1.00000
  O2 O 0.13828 0.64667 0.87792 1.00000
  O3 O 0.08805 0.17098 0.49564 1.00000
  O4 O 0.91195 0.82902 0.50436 1.00000
  O5 O 0.56975 0.64715 0.32712 1.00000
  O6 O 0.43025 0.35285 0.67288 1.00000
  O7 O 0.70086 0.88316 0.12103 1.00000
  O8 O 0.29914 0.11684 0.87897 1.00000
  O9 O 0.18596 0.93936 0.56979 1.00000
  O10 O 0.81404 0.06064 0.43021 1.00000
  O11 O 0.33065 0.73048 0.12377 1.00000
  O12 O 0.66935 0.26952 0.87623 1.00000
Get direct link