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KMg3GaSi3(O5F)2

Alexandria ALEX

Alex-ID: agm010259591 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KMg3GaSi3(O5F)2
Alex-ID
agm010259591
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
259.61
ų
Cell a
5.3565
Å
Cell b
5.3598
Å
Cell c
10.5873
Å
α angle
99.70
°
β angle
85.39
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg3GaSi3(O5F)2
K
1.00 · 5.0%
Mg
3.00 · 15.0%
Ga
1.00 · 5.0%
Si
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1826
eV/atom
Corrected total energy
-141.2594
eV
Raw total energy
-134.2365
eV

Electronic Structure

Indirect band gap
4.3117
eV
Direct band gap
4.5015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC2D3E3F10_0_spg1

Decomposition

KMg3GaSi3(O5F)2

Computed at

2024-07-22 07:09:09.816246

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: agm010259591).

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 agm010259591
data_agm010259591
_cell_length_a     5.35652
_cell_length_b     5.35977
_cell_length_c     10.58731
_cell_angle_alpha  99.70009
_cell_angle_beta   85.38520
_cell_angle_gamma  119.94518
_cell_volume       259.61350
_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 0.99763 0.50577 0.01958 1.00000
  Mg1 Mg 0.33948 0.66590 0.49545 1.00000
  Mg2 Mg 0.00209 0.00501 0.49591 1.00000
  Mg3 Mg 0.66331 0.32832 0.49616 1.00000
  Ga1 Ga 0.66598 0.90991 0.23121 1.00000
  Si1 Si 0.33301 0.24189 0.22677 1.00000
  Si2 Si 0.33108 0.08825 0.76542 1.00000
  Si3 Si 0.66469 0.75213 0.76520 1.00000
  O1 O 0.02145 0.97509 0.17051 1.00000
  O2 O 0.99838 0.94402 0.82274 1.00000
  O3 O 0.58004 0.15937 0.16987 1.00000
  O4 O 0.39525 0.53369 0.17041 1.00000
  O5 O 0.49450 0.93495 0.82096 1.00000
  O6 O 0.50325 0.44018 0.82405 1.00000
  O7 O 0.66667 0.96931 0.40760 1.00000
  O8 O 0.33512 0.29642 0.38820 1.00000
  O9 O 0.33047 0.04065 0.60998 1.00000
  O10 O 0.66481 0.69648 0.60983 1.00000
  F1 F 0.00013 0.63897 0.41193 1.00000
  F2 F 0.01268 0.37371 0.59820 1.00000
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