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K(ScBr)2

Alexandria ALEX

Alex-ID: agm005413065 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
K(ScBr)2
Alex-ID
agm005413065
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.90
ų
Cell a
8.5591
Å
Cell b
8.5591
Å
Cell c
8.5591
Å
α angle
151.78
°
β angle
151.78
°
γ angle
40.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(ScBr)2
K
1.00 · 20.0%
Sc
2.00 · 40.0%
Br
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4589
eV/atom
Formation energy
-0.7138
eV/atom
Corrected total energy
-20.6800
eV
Raw total energy
-20.6800
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0191
eV
DOS at Fermi level
2.0360
Total magnetisation
0.9609
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Sc2Br3 Sc KBr

Computed at

2023-03-17 16:21:01.790719

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: agm005413065).

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 agm005413065
data_agm005413065
_cell_length_a     8.55914
_cell_length_b     8.55914
_cell_length_c     8.55914
_cell_angle_alpha  151.78203
_cell_angle_beta   151.78203
_cell_angle_gamma  40.33170
_cell_volume       139.90276
_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 0.00000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
  Br1 Br 0.61469 0.61469 0.00000 1.00000
  Br2 Br 0.38531 0.38531 0.00000 1.00000
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