Navigation

HEAS Data Platform · Materials Science Database

NaU(SnO4)2

Alexandria ALEX

Alex-ID: agm004887203 · Space group: Cmmm (#65)

Basic Information

Formula
NaU(SnO4)2
Alex-ID
agm004887203
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
167.04
ų
Cell a
5.0788
Å
Cell b
5.0712
Å
Cell c
6.4896
Å
α angle
90.00
°
β angle
90.00
°
γ angle
87.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaU(SnO4)2
Na
1.00 · 8.3%
U
1.00 · 8.3%
Sn
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1606
eV/atom
Formation energy
-2.4176
eV/atom
Corrected total energy
-89.2900
eV
Raw total energy
-83.6717
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.7549
Total magnetisation
0.9203
μB

Additional Information

Prototype ID

ABC2D8_356_spg65

Decomposition

Na2U2O7 NaO4 SnO2 UO3

Computed at

2023-01-06 05:08:31.465014

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: agm004887203).

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 agm004887203
data_agm004887203
_cell_length_a     5.07879
_cell_length_b     5.07125
_cell_length_c     6.48957
_cell_angle_alpha  90.00216
_cell_angle_beta   89.99821
_cell_angle_gamma  87.93225
_cell_volume       167.03516
_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 0.00000 0.00000 0.50000 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.50001 0.49999 0.74794 1.00000
  Sn2 Sn 0.49999 0.50001 0.25206 1.00000
  O1 O 0.20074 0.79812 0.21949 1.00000
  O2 O 0.68740 0.68858 1.00000 1.00000
  O3 O 0.79923 0.20189 0.21949 1.00000
  O4 O 0.79926 0.20188 0.78051 1.00000
  O5 O 0.31260 0.31142 0.00000 1.00000
  O6 O 0.20077 0.79811 0.78051 1.00000
  O7 O 0.67937 0.68101 0.50001 1.00000
  O8 O 0.32063 0.31899 0.49999 1.00000
Get direct link