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Ba2NaUSe5

Alexandria ALEX

Alex-ID: agm005156920 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ba2NaUSe5
Alex-ID
agm005156920
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
326.22
ų
Cell a
5.3614
Å
Cell b
7.8029
Å
Cell c
9.1221
Å
α angle
115.32
°
β angle
107.09
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2NaUSe5
Ba
2.00 · 22.2%
Na
1.00 · 11.1%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1421
eV/atom
Formation energy
-1.4465
eV/atom
Corrected total energy
-46.9239
eV
Raw total energy
-46.9239
eV

Electronic Structure

Indirect band gap
0.2645
eV
Direct band gap
0.3036
eV
DOS at Fermi level
2.5738
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ba3NaUSe6 USe3 Ba5(USe4)3 Na3USe4

Computed at

2023-01-16 11:55:24.098451

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: agm005156920).

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 agm005156920
data_agm005156920
_cell_length_a     5.36140
_cell_length_b     7.80289
_cell_length_c     9.12212
_cell_angle_alpha  115.32108
_cell_angle_beta   107.08966
_cell_angle_gamma  90.00000
_cell_volume       326.21642
_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
  Ba1 Ba 0.20913 0.20913 0.41825 1.00000
  Ba2 Ba 0.79087 0.79087 0.58175 1.00000
  Na1 Na 0.00000 0.50000 0.00000 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.62915 0.88874 0.25831 1.00000
  Se2 Se 0.37085 0.11126 0.74169 1.00000
  Se3 Se 0.37085 0.63044 0.74169 1.00000
  Se4 Se 0.62915 0.36956 0.25831 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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