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KCaScBr6

Alexandria ALEX

Alex-ID: agm063789608 · Space group: P312 (#149)

Basic Information

Formula
KCaScBr6
Alex-ID
agm063789608
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
329.36
ų
Cell a
7.2821
Å
Cell b
7.2821
Å
Cell c
7.1717
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCaScBr6
K
1.00 · 11.1%
Ca
1.00 · 11.1%
Sc
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0006
eV/atom
Formation energy
-1.8436
eV/atom
Corrected total energy
-36.0658
eV
Raw total energy
-36.0658
eV

Electronic Structure

Indirect band gap
3.3870
eV
Direct band gap
3.3892
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_612_spg5

Decomposition

KCaScBr6

Computed at

2024-11-15 02:45:51.727354

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: agm063789608).

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 agm063789608
data_agm063789608
_cell_length_a     7.28207
_cell_length_b     7.28207
_cell_length_c     7.17175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.35619
_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 0.33333 0.66667 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.66667 0.33333 0.50000 1.00000
  Br1 Br 0.69092 0.04792 0.28118 1.00000
  Br2 Br 0.69092 0.64301 0.71882 1.00000
  Br3 Br 0.35699 0.04792 0.71882 1.00000
  Br4 Br 0.95208 0.30908 0.71882 1.00000
  Br5 Br 0.35699 0.30908 0.28118 1.00000
  Br6 Br 0.95208 0.64301 0.28118 1.00000
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