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KNa2UBr8

Alexandria ALEX

Alex-ID: agm004908488 · Space group: P-1 (#2)

Basic Information

Formula
KNa2UBr8
Alex-ID
agm004908488
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
481.99
ų
Cell a
7.3198
Å
Cell b
6.9039
Å
Cell c
9.6839
Å
α angle
83.94
°
β angle
82.11
°
γ angle
88.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KNa2UBr8
K
1.00 · 8.3%
Na
2.00 · 16.7%
U
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0712
eV/atom
Formation energy
-1.3765
eV/atom
Corrected total energy
-44.9298
eV
Raw total energy
-44.9298
eV

Electronic Structure

Indirect band gap
0.6179
eV
Direct band gap
0.6179
eV
DOS at Fermi level
-0.3216
Total magnetisation
0.9926
μB

Additional Information

Prototype ID

ABC2D8_355_spg12

Decomposition

KUBr6 NaBr

Computed at

2023-01-01 22:23:00.410162

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: agm004908488).

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 agm004908488
data_agm004908488
_cell_length_a     7.31985
_cell_length_b     6.90390
_cell_length_c     9.68386
_cell_angle_alpha  83.94442
_cell_angle_beta   82.11455
_cell_angle_gamma  88.32957
_cell_volume       481.99328
_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 0.00000 0.50000 1.00000
  Na1 Na 0.43339 0.41838 0.69088 1.00000
  Na2 Na 0.56661 0.58162 0.30912 1.00000
  U1 U 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14325 0.76014 0.19832 1.00000
  Br2 Br 0.70931 0.75985 0.01683 1.00000
  Br3 Br 0.81300 0.19856 0.20293 1.00000
  Br4 Br 0.85675 0.23986 0.80168 1.00000
  Br5 Br 0.29069 0.24015 0.98317 1.00000
  Br6 Br 0.18700 0.80144 0.79707 1.00000
  Br7 Br 0.68312 0.69239 0.54966 1.00000
  Br8 Br 0.31688 0.30761 0.45034 1.00000
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