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K3CaGa3B12S12I

Alexandria ALEX

Alex-ID: agm010346515 · Space group: P6_322 (#182)

Alexandria Database API

Basic Information

Formula
K3CaGa3B12S12I
Alex-ID
agm010346515
Elements
6
Sites
64
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
1,374.48
ų
Cell a
12.8749
Å
Cell b
12.8749
Å
Cell c
9.5747
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3CaGa3B12S12I
K
6.00 · 9.4%
Ca
2.00 · 3.1%
Ga
6.00 · 9.4%
B
24.00 · 37.5%
S
24.00 · 37.5%
I
2.00 · 3.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.0251
eV/atom
Corrected total energy
-356.8190
eV
Raw total energy
-340.8959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
36.8308
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC3D3E12F12_0_spg182

Decomposition

K3CaGa3B12S12I

Computed at

2024-08-25 00:08:45.935205

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: agm010346515).

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 agm010346515
data_agm010346515
_cell_length_a     12.87486
_cell_length_b     12.87486
_cell_length_c     9.57466
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       1374.48168
_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 0.21794 0.00000 0.50000 1.00000
  K2 K 0.00000 0.21794 0.50000 1.00000
  K3 K 0.78206 0.78206 0.50000 1.00000
  K4 K 0.78206 0.00000 0.00000 1.00000
  K5 K 0.00000 0.78206 0.00000 1.00000
  K6 K 0.21794 0.21794 0.00000 1.00000
  Ca1 Ca 0.66667 0.33333 0.75000 1.00000
  Ca2 Ca 0.33333 0.66667 0.25000 1.00000
  Ga1 Ga 0.53627 0.00000 0.50000 1.00000
  Ga2 Ga 0.00000 0.53627 0.50000 1.00000
  Ga3 Ga 0.46373 0.46373 0.50000 1.00000
  Ga4 Ga 0.46373 0.00000 0.00000 1.00000
  Ga5 Ga 0.00000 0.46373 0.00000 1.00000
  Ga6 Ga 0.53627 0.53627 0.00000 1.00000
  B1 B 0.66803 0.20312 0.28438 1.00000
  B2 B 0.79688 0.46491 0.28438 1.00000
  B3 B 0.53509 0.33197 0.28438 1.00000
  B4 B 0.33197 0.53509 0.71562 1.00000
  B5 B 0.20312 0.66803 0.71562 1.00000
  B6 B 0.46491 0.79688 0.71562 1.00000
  B7 B 0.33197 0.79688 0.78438 1.00000
  B8 B 0.20312 0.53509 0.78438 1.00000
  B9 B 0.46491 0.66803 0.78438 1.00000
  B10 B 0.66803 0.46491 0.21562 1.00000
  B11 B 0.79688 0.33197 0.21562 1.00000
  B12 B 0.53509 0.20312 0.21562 1.00000
  B13 B 0.58752 0.25201 0.39143 1.00000
  B14 B 0.74799 0.33551 0.39143 1.00000
  B15 B 0.66449 0.41248 0.39143 1.00000
  B16 B 0.41248 0.66449 0.60857 1.00000
  B17 B 0.25201 0.58752 0.60857 1.00000
  B18 B 0.33551 0.74799 0.60857 1.00000
  B19 B 0.41248 0.74799 0.89143 1.00000
  B20 B 0.25201 0.66449 0.89143 1.00000
  B21 B 0.33551 0.58752 0.89143 1.00000
  B22 B 0.58752 0.33551 0.10857 1.00000
  B23 B 0.74799 0.41248 0.10857 1.00000
  B24 B 0.66449 0.25201 0.10857 1.00000
  S1 S 0.67105 0.06404 0.32085 1.00000
  S2 S 0.93596 0.60701 0.32085 1.00000
  S3 S 0.39299 0.32895 0.32085 1.00000
  S4 S 0.32895 0.39299 0.67915 1.00000
  S5 S 0.06404 0.67105 0.67915 1.00000
  S6 S 0.60701 0.93596 0.67915 1.00000
  S7 S 0.32895 0.93596 0.82085 1.00000
  S8 S 0.06404 0.39299 0.82085 1.00000
  S9 S 0.60701 0.67105 0.82085 1.00000
  S10 S 0.67105 0.60701 0.17915 1.00000
  S11 S 0.93596 0.32895 0.17915 1.00000
  S12 S 0.39299 0.06404 0.17915 1.00000
  S13 S 0.50676 0.16172 0.54817 1.00000
  S14 S 0.83828 0.34504 0.54817 1.00000
  S15 S 0.65496 0.49324 0.54817 1.00000
  S16 S 0.49324 0.65496 0.45183 1.00000
  S17 S 0.16172 0.50676 0.45183 1.00000
  S18 S 0.34504 0.83828 0.45183 1.00000
  S19 S 0.49324 0.83828 0.04817 1.00000
  S20 S 0.16172 0.65496 0.04817 1.00000
  S21 S 0.34504 0.50676 0.04817 1.00000
  S22 S 0.50676 0.34504 0.95183 1.00000
  S23 S 0.83828 0.49324 0.95183 1.00000
  S24 S 0.65496 0.16172 0.95183 1.00000
  I1 I 0.00000 0.00000 0.25000 1.00000
  I2 I 0.00000 0.00000 0.75000 1.00000
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