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Na2Sr2U(Se2O)2

Alexandria ALEX

Alex-ID: agm010696852 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Na2Sr2U(Se2O)2
Alex-ID
agm010696852
Elements
5
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
265.92
ų
Cell a
6.3207
Å
Cell b
6.9727
Å
Cell c
6.9503
Å
α angle
81.30
°
β angle
66.63
°
γ angle
71.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Sr2U(Se2O)2
Na
2.00 · 18.2%
Sr
2.00 · 18.2%
U
1.00 · 9.1%
Se
4.00 · 36.4%
O
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1066
eV/atom
Corrected total energy
-64.3563
eV
Raw total energy
-62.9517
eV

Electronic Structure

Indirect band gap
0.9034
eV
Direct band gap
0.9294
eV
DOS at Fermi level
-0.0904
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E4_30_spg2

Decomposition

Na2Sr2U(Se2O)2

Computed at

2024-10-01 09:49:30.728986

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: agm010696852).

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 agm010696852
data_agm010696852
_cell_length_a     6.32066
_cell_length_b     6.97268
_cell_length_c     6.95029
_cell_angle_alpha  81.30168
_cell_angle_beta   66.63239
_cell_angle_gamma  71.09052
_cell_volume       265.92251
_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 0.85759 0.59833 0.79816 1.00000
  Na2 Na 0.14241 0.40167 0.20184 1.00000
  Sr1 Sr 0.42152 0.82062 0.32022 1.00000
  Sr2 Sr 0.57848 0.17938 0.67978 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.89650 0.80357 0.39169 1.00000
  Se2 Se 0.10350 0.19643 0.60831 1.00000
  Se3 Se 0.33254 0.64018 0.80090 1.00000
  Se4 Se 0.66746 0.35982 0.19910 1.00000
  O1 O 0.74780 0.93026 0.96628 1.00000
  O2 O 0.25220 0.06974 0.03372 1.00000
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