KCr3Ga6Si6B3O30F
Alexandria ALEXAlex-ID: agm010255461 · Space group: R3m (#160)
Basic Information
Formula
KCr3Ga6Si6B3O30F
Alex-ID
agm010255461
Elements
7
Sites
50
Space group
R3m (#160)
Crystal system
trigonal
Volume
579.32
ų
Cell a
9.6989
Å
Cell b
9.6989
Å
Cell c
9.6989
Å
α angle
113.37
°
β angle
113.37
°
γ angle
113.37
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCr3Ga6Si6B3O30F
K
1.00 · 2.0%
Cr
3.00 · 6.0%
Ga
6.00 · 12.0%
Si
6.00 · 12.0%
B
3.00 · 6.0%
O
30.00 · 60.0%
F
1.00 · 2.0%
Energy & Stability
Energy above hull
0.0178
eV/atom
Formation energy
-2.7507
eV/atom
Corrected total energy
-388.4197
eV
Raw total energy
-361.3121
eV
Electronic Structure
Indirect band gap
2.9469
eV
Direct band gap
2.9593
eV
DOS at Fermi level
0.0000
Total magnetisation
8.9957
μB
Additional Information
Prototype ID
ABC3D3E6F6G30_0_spg160
Decomposition
CrGa9(BO9)2 K3CrF6 KB5O8 CrGaO3 KGaSi3O8 SiO2
Computed at
2025-01-02 05:14:04
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: agm010255461).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm010255461
data_agm010255461
_cell_length_a 9.69886
_cell_length_b 9.69886
_cell_length_c 9.69886
_cell_angle_alpha 113.36889
_cell_angle_beta 113.36889
_cell_angle_gamma 113.36889
_cell_volume 579.32381
_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 0.22270 0.22270 0.22270 1.00000
Cr1 Cr 0.57067 0.77031 0.57067 1.00000
Cr2 Cr 0.77031 0.57067 0.57067 1.00000
Cr3 Cr 0.57067 0.57067 0.77031 1.00000
Ga1 Ga 0.55746 0.90202 0.34271 1.00000
Ga2 Ga 0.34271 0.55746 0.90202 1.00000
Ga3 Ga 0.55746 0.34271 0.90202 1.00000
Ga4 Ga 0.34271 0.90202 0.55746 1.00000
Ga5 Ga 0.90202 0.34271 0.55746 1.00000
Ga6 Ga 0.90202 0.55746 0.34271 1.00000
Si1 Si 0.80218 0.99123 0.18310 1.00000
Si2 Si 0.18310 0.80218 0.99123 1.00000
Si3 Si 0.99123 0.80218 0.18310 1.00000
Si4 Si 0.80218 0.18310 0.99123 1.00000
Si5 Si 0.18310 0.99123 0.80218 1.00000
Si6 Si 0.99123 0.18310 0.80218 1.00000
B1 B 0.57128 0.57128 0.24200 1.00000
B2 B 0.57128 0.24200 0.57128 1.00000
B3 B 0.24200 0.57128 0.57128 1.00000
O1 O 0.64609 0.17222 0.49868 1.00000
O2 O 0.17222 0.49868 0.64609 1.00000
O3 O 0.49868 0.64609 0.17222 1.00000
O4 O 0.49868 0.17222 0.64609 1.00000
O5 O 0.17222 0.64609 0.49868 1.00000
O6 O 0.64609 0.49868 0.17222 1.00000
O7 O 0.35143 0.78278 0.06736 1.00000
O8 O 0.78278 0.06736 0.35143 1.00000
O9 O 0.06736 0.35143 0.78278 1.00000
O10 O 0.06736 0.78278 0.35143 1.00000
O11 O 0.78278 0.35143 0.06736 1.00000
O12 O 0.35143 0.06736 0.78278 1.00000
O13 O 0.97097 0.59238 0.77291 1.00000
O14 O 0.59238 0.77291 0.97097 1.00000
O15 O 0.77291 0.97097 0.59238 1.00000
O16 O 0.77291 0.59238 0.97097 1.00000
O17 O 0.59238 0.97097 0.77291 1.00000
O18 O 0.56832 0.56832 0.38364 1.00000
O19 O 0.38364 0.56832 0.56832 1.00000
O20 O 0.56832 0.38364 0.56832 1.00000
O21 O 0.78097 0.39535 0.39535 1.00000
O22 O 0.39535 0.78097 0.39535 1.00000
O23 O 0.39535 0.39535 0.78097 1.00000
O24 O 0.15761 0.15761 0.87710 1.00000
O25 O 0.87710 0.15761 0.15761 1.00000
O26 O 0.15761 0.87710 0.15761 1.00000
O27 O 0.25314 0.97920 0.97920 1.00000
O28 O 0.97920 0.25314 0.97920 1.00000
O29 O 0.97920 0.97920 0.25314 1.00000
O30 O 0.97097 0.77291 0.59238 1.00000
F1 F 0.77094 0.77094 0.77094 1.00000
