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NaUAsO5

Alexandria ALEX

Alex-ID: agm087201053 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
NaUAsO5
Alex-ID
agm087201053
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
276.40
ų
Cell a
5.8751
Å
Cell b
6.7200
Å
Cell c
7.9661
Å
α angle
69.33
°
β angle
74.18
°
γ angle
73.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaUAsO5
Na
2.00 · 12.5%
U
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.7747
eV/atom
Corrected total energy
-128.4908
eV
Raw total energy
-121.4679
eV

Electronic Structure

Indirect band gap
1.5369
eV
Direct band gap
1.5405
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_253_spg2

Decomposition

NaUAsO5

Computed at

2025-03-22 09:49:40

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: agm087201053).

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 agm087201053
data_agm087201053
_cell_length_a     5.87511
_cell_length_b     6.71998
_cell_length_c     7.96610
_cell_angle_alpha  69.32836
_cell_angle_beta   74.18040
_cell_angle_gamma  73.07401
_cell_volume       276.39774
_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
  Na1 Na 0.63873 0.50927 0.16526 1.00000
  Na2 Na 0.36127 0.49073 0.83474 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  As1 As 0.62651 0.88695 0.76713 1.00000
  As2 As 0.37349 0.11305 0.23287 1.00000
  O1 O 0.78330 0.40461 0.43399 1.00000
  O2 O 0.21670 0.59539 0.56601 1.00000
  O3 O 0.82976 0.79382 0.93042 1.00000
  O4 O 0.17024 0.20618 0.06958 1.00000
  O5 O 0.36518 0.79885 0.93854 1.00000
  O6 O 0.63482 0.20115 0.06146 1.00000
  O7 O 0.70299 0.65799 0.68164 1.00000
  O8 O 0.29701 0.34201 0.31836 1.00000
  O9 O 0.96274 0.81286 0.24898 1.00000
  O10 O 0.03726 0.18714 0.75102 1.00000
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