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KMg2CdGaGe3(O5F)2

Alexandria ALEX

Alex-ID: agm010259685 · Space group: P1 (#1)

Basic Information

Formula
KMg2CdGaGe3(O5F)2
Alex-ID
agm010259685
Elements
7
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.10
ų
Cell a
5.5555
Å
Cell b
5.5893
Å
Cell c
10.8688
Å
α angle
85.16
°
β angle
80.79
°
γ angle
60.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KMg2CdGaGe3(O5F)2
K
1.00 · 5.0%
Mg
2.00 · 10.0%
Cd
1.00 · 5.0%
Ga
1.00 · 5.0%
Ge
3.00 · 15.0%
O
10.00 · 50.0%
F
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0068
eV/atom
Formation energy
-2.4830
eV/atom
Corrected total energy
-124.1797
eV
Raw total energy
-117.1568
eV

Electronic Structure

Indirect band gap
2.6218
eV
Direct band gap
2.6864
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

ABCD2E2F3G10_0_spg1

Decomposition

K4Ge9O20 KMgF3 Cd3Ga2(GeO4)3 Cd2GeO4 KMg3GaGe3(O5F)2 MgF2

Computed at

2024-07-22 07:33:30.677734

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: agm010259685).

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 agm010259685
data_agm010259685
_cell_length_a     5.55550
_cell_length_b     5.58933
_cell_length_c     10.86884
_cell_angle_alpha  85.15891
_cell_angle_beta   80.79302
_cell_angle_gamma  60.20582
_cell_volume       289.10459
_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 0.49727 0.01070 0.97868 1.00000
  Mg1 Mg 0.00947 0.99488 0.50276 1.00000
  Mg2 Mg 0.66443 0.66249 0.50314 1.00000
  Cd1 Cd 0.32620 0.33759 0.51703 1.00000
  Ga1 Ga 0.23901 0.67714 0.77286 1.00000
  Ge1 Ge 0.89810 0.33465 0.77647 1.00000
  Ge2 Ge 0.75956 0.33473 0.23091 1.00000
  Ge3 Ge 0.08253 0.67429 0.23028 1.00000
  O1 O 0.95866 0.01107 0.84049 1.00000
  O2 O 0.99894 0.00472 0.16222 1.00000
  O3 O 0.56056 0.58421 0.84153 1.00000
  O4 O 0.15109 0.39992 0.82179 1.00000
  O5 O 0.43901 0.44324 0.17121 1.00000
  O6 O 0.88574 0.56015 0.16112 1.00000
  O7 O 0.30421 0.69551 0.60063 1.00000
  O8 O 0.93269 0.32944 0.60783 1.00000
  O9 O 0.73012 0.32845 0.39381 1.00000
  O10 O 0.01101 0.68814 0.39251 1.00000
  F1 F 0.68317 0.95378 0.59265 1.00000
  F2 F 0.36823 0.97491 0.40207 1.00000
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