Navigation

HEAS Data Platform · Materials Science Database

PrUAsO2

Alexandria ALEX

Alex-ID: agm005014938 · Space group: I4mm (#107)

Alexandria Database API

Basic Information

Formula
PrUAsO2
Alex-ID
agm005014938
Elements
4
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
92.46
ų
Cell a
3.8514
Å
Cell b
3.8514
Å
Cell c
6.8024
Å
α angle
106.44
°
β angle
106.44
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrUAsO2
Pr
1.00 · 20.0%
U
1.00 · 20.0%
As
1.00 · 20.0%
O
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1348
eV/atom
Formation energy
-2.7167
eV/atom
Corrected total energy
-44.2215
eV
Raw total energy
-42.8169
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
5.9834
Total magnetisation
2.0006
μB

Additional Information

Prototype ID

ABCD2_1563_spg119

Decomposition

PrAs UO2

Computed at

2022-07-04 20:11:13.611584

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: agm005014938).

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 agm005014938
data_agm005014938
_cell_length_a     3.85138
_cell_length_b     3.85138
_cell_length_c     6.80243
_cell_angle_alpha  106.44461
_cell_angle_beta   106.44461
_cell_angle_gamma  90.00000
_cell_volume       92.46205
_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
  Pr1 Pr 0.13887 0.13887 0.27774 1.00000
  U1 U 0.84954 0.84954 0.69907 1.00000
  As1 As 0.49486 0.49486 0.98972 1.00000
  O1 O 0.75837 0.25837 0.51674 1.00000
  O2 O 0.25837 0.75837 0.51674 1.00000
Get direct link