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KBa2USe5

Alexandria ALEX

Alex-ID: agm005178278 · Space group: Immm (#71)

Basic Information

Formula
KBa2USe5
Alex-ID
agm005178278
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
330.84
ų
Cell a
5.3835
Å
Cell b
7.9165
Å
Cell c
9.1200
Å
α angle
115.72
°
β angle
107.17
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBa2USe5
K
1.00 · 11.1%
Ba
2.00 · 22.2%
U
1.00 · 11.1%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0450
eV/atom
Formation energy
-1.5484
eV/atom
Corrected total energy
-47.6249
eV
Raw total energy
-47.6249
eV

Electronic Structure

Indirect band gap
0.2651
eV
Direct band gap
0.2976
eV
DOS at Fermi level
2.5750
Total magnetisation
1.0003
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

K3Ba2USe6 Ba5(USe4)3 Ba3USe6

Computed at

2023-01-09 10:14:18.261397

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: agm005178278).

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 agm005178278
data_agm005178278
_cell_length_a     5.38354
_cell_length_b     7.91651
_cell_length_c     9.12002
_cell_angle_alpha  115.72284
_cell_angle_beta   107.16652
_cell_angle_gamma  90.00000
_cell_volume       330.84237
_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
  K1 K 0.00000 0.50000 0.00000 1.00000
  Ba1 Ba 0.21015 0.21015 0.42030 1.00000
  Ba2 Ba 0.78985 0.78985 0.57970 1.00000
  U1 U 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.63026 0.89397 0.26052 1.00000
  Se2 Se 0.36974 0.10603 0.73948 1.00000
  Se3 Se 0.36974 0.63346 0.73948 1.00000
  Se4 Se 0.63026 0.36654 0.26052 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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