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NaSr2USe5

Alexandria ALEX

Alex-ID: agm005178234 · Space group: Immm (#71)

Basic Information

Formula
NaSr2USe5
Alex-ID
agm005178234
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
302.59
ų
Cell a
5.3200
Å
Cell b
7.6175
Å
Cell c
8.7940
Å
α angle
115.66
°
β angle
107.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr2USe5
Na
1.00 · 11.1%
Sr
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1414
eV/atom
Formation energy
-1.4067
eV/atom
Corrected total energy
-46.0996
eV
Raw total energy
-46.0996
eV

Electronic Structure

Indirect band gap
0.2347
eV
Direct band gap
0.2902
eV
DOS at Fermi level
2.7438
Total magnetisation
0.9981
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Na3Sr2USe6 Sr5(USe4)3 SrSe Se

Computed at

2023-01-16 11:58:48.912484

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: agm005178234).

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 agm005178234
data_agm005178234
_cell_length_a     5.31997
_cell_length_b     7.61748
_cell_length_c     8.79402
_cell_angle_alpha  115.66482
_cell_angle_beta   107.60641
_cell_angle_gamma  90.00000
_cell_volume       302.58947
_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 0.50000 0.00000 1.00000
  Sr1 Sr 0.20786 0.20786 0.41571 1.00000
  Sr2 Sr 0.79214 0.79214 0.58429 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.63523 0.89219 0.27046 1.00000
  Se2 Se 0.36477 0.10781 0.72954 1.00000
  Se3 Se 0.36477 0.62173 0.72954 1.00000
  Se4 Se 0.63523 0.37827 0.27046 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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