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K3CaAl3B12Se12Br

Alexandria ALEX

Alex-ID: agm010341944 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
K3CaAl3B12Se12Br
Alex-ID
agm010341944
Elements
6
Sites
64
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
1,514.39
ų
Cell a
13.3133
Å
Cell b
13.3133
Å
Cell c
9.8659
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaAl3B12Se12Br
K
6.00 · 9.4%
Ca
2.00 · 3.1%
Al
6.00 · 9.4%
B
24.00 · 37.5%
Se
24.00 · 37.5%
Br
2.00 · 3.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.7303
eV/atom
Corrected total energy
-327.2059
eV
Raw total energy
-327.2059
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
33.7667
Total magnetisation
0.0520
μB

Additional Information

Prototype ID

ABC3D3E12F12_0_spg182

Decomposition

K3CaAl3B12Se12Br

Computed at

2024-08-25 07:06:47.724618

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: agm010341944).

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 agm010341944
data_agm010341944
_cell_length_a     13.31329
_cell_length_b     13.31329
_cell_length_c     9.86587
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1514.38742
_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 0.79479 0.50000 1.00000
  K2 K 0.20521 0.20521 0.50000 1.00000
  K3 K 0.79479 0.00000 0.50000 1.00000
  K4 K 0.00000 0.20521 0.00000 1.00000
  K5 K 0.79479 0.79479 0.00000 1.00000
  K6 K 0.20521 0.00000 0.00000 1.00000
  Ca1 Ca 0.33333 0.66667 0.75000 1.00000
  Ca2 Ca 0.66667 0.33333 0.25000 1.00000
  Al1 Al 0.00000 0.46955 0.50000 1.00000
  Al2 Al 0.53045 0.53045 0.50000 1.00000
  Al3 Al 0.46955 0.00000 0.50000 1.00000
  Al4 Al 0.00000 0.53045 0.00000 1.00000
  Al5 Al 0.46955 0.46955 0.00000 1.00000
  Al6 Al 0.53045 0.00000 0.00000 1.00000
  B1 B 0.20824 0.54089 0.28230 1.00000
  B2 B 0.45911 0.66735 0.28230 1.00000
  B3 B 0.33265 0.79176 0.28230 1.00000
  B4 B 0.54089 0.20824 0.71770 1.00000
  B5 B 0.66735 0.45911 0.71770 1.00000
  B6 B 0.79176 0.33265 0.71770 1.00000
  B7 B 0.79176 0.45911 0.78230 1.00000
  B8 B 0.54089 0.33265 0.78230 1.00000
  B9 B 0.66735 0.20824 0.78230 1.00000
  B10 B 0.45911 0.79176 0.21770 1.00000
  B11 B 0.33265 0.54089 0.21770 1.00000
  B12 B 0.20824 0.66735 0.21770 1.00000
  B13 B 0.25560 0.66564 0.38596 1.00000
  B14 B 0.33436 0.58996 0.38596 1.00000
  B15 B 0.41004 0.74440 0.38596 1.00000
  B16 B 0.66564 0.25560 0.61404 1.00000
  B17 B 0.58996 0.33436 0.61404 1.00000
  B18 B 0.74440 0.41004 0.61404 1.00000
  B19 B 0.74440 0.33436 0.88596 1.00000
  B20 B 0.66564 0.41004 0.88596 1.00000
  B21 B 0.58996 0.25560 0.88596 1.00000
  B22 B 0.33436 0.74440 0.11404 1.00000
  B23 B 0.41004 0.66564 0.11404 1.00000
  B24 B 0.25560 0.58996 0.11404 1.00000
  Se1 Se 0.06111 0.39101 0.31967 1.00000
  Se2 Se 0.60899 0.67010 0.31967 1.00000
  Se3 Se 0.32990 0.93889 0.31967 1.00000
  Se4 Se 0.39101 0.06111 0.68033 1.00000
  Se5 Se 0.67010 0.60899 0.68033 1.00000
  Se6 Se 0.93889 0.32990 0.68033 1.00000
  Se7 Se 0.93889 0.60899 0.81967 1.00000
  Se8 Se 0.39101 0.32990 0.81967 1.00000
  Se9 Se 0.67010 0.06111 0.81967 1.00000
  Se10 Se 0.60899 0.93889 0.18033 1.00000
  Se11 Se 0.32990 0.39101 0.18033 1.00000
  Se12 Se 0.06111 0.67010 0.18033 1.00000
  Se13 Se 0.16278 0.66209 0.54966 1.00000
  Se14 Se 0.33791 0.50069 0.54966 1.00000
  Se15 Se 0.49931 0.83722 0.54966 1.00000
  Se16 Se 0.66209 0.16278 0.45034 1.00000
  Se17 Se 0.50069 0.33791 0.45034 1.00000
  Se18 Se 0.83722 0.49931 0.45034 1.00000
  Se19 Se 0.83722 0.33791 0.04966 1.00000
  Se20 Se 0.66209 0.49931 0.04966 1.00000
  Se21 Se 0.50069 0.16278 0.04966 1.00000
  Se22 Se 0.33791 0.83722 0.95034 1.00000
  Se23 Se 0.49931 0.66209 0.95034 1.00000
  Se24 Se 0.16278 0.50069 0.95034 1.00000
  Br1 Br 0.00000 0.00000 0.25000 1.00000
  Br2 Br 0.00000 0.00000 0.75000 1.00000
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