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KAlGaFe2(GeO4)3

Alexandria ALEX

Alex-ID: agm010387474 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KAlGaFe2(GeO4)3
Alex-ID
agm010387474
Elements
6
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
276.22
ų
Cell a
5.4372
Å
Cell b
5.4350
Å
Cell c
10.9059
Å
α angle
82.36
°
β angle
85.96
°
γ angle
59.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KAlGaFe2(GeO4)3
K
1.00 · 5.0%
Al
1.00 · 5.0%
Ga
1.00 · 5.0%
Fe
2.00 · 10.0%
Ge
3.00 · 15.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
-2.2525
eV/atom
Corrected total energy
-143.2029
eV
Raw total energy
-129.3094
eV

Electronic Structure

Indirect band gap
1.6953
eV
Direct band gap
1.7540
eV
DOS at Fermi level
0.0000
Total magnetisation
9.0073
μB

Additional Information

Prototype ID

ABCD2E3F12_1_spg1

Decomposition

Fe3(GeO4)2 KAlGe3O8 AlGaO3 K2Ga2Ge3O10 KAlGeO4 Fe2GeO4

Computed at

2024-05-14 21:47:31.007663

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: agm010387474).

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 agm010387474
data_agm010387474
_cell_length_a     5.43715
_cell_length_b     5.43496
_cell_length_c     10.90588
_cell_angle_alpha  82.36337
_cell_angle_beta   85.96168
_cell_angle_gamma  59.85759
_cell_volume       276.22413
_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 0.00458 0.50192 0.98522 1.00000
  Al1 Al 0.00418 0.00229 0.50590 1.00000
  Ga1 Ga 0.33499 0.89491 0.76863 1.00000
  Fe1 Fe 0.69298 0.64554 0.50542 1.00000
  Fe2 Fe 0.31250 0.33675 0.50510 1.00000
  Ge1 Ge 0.67223 0.22804 0.77475 1.00000
  Ge2 Ge 0.66870 0.10245 0.23491 1.00000
  Ge3 Ge 0.33307 0.77293 0.23432 1.00000
  O1 O 0.99472 0.94476 0.83577 1.00000
  O2 O 0.00050 0.03091 0.16600 1.00000
  O3 O 0.39430 0.16477 0.82559 1.00000
  O4 O 0.61470 0.53940 0.83239 1.00000
  O5 O 0.57899 0.87683 0.16734 1.00000
  O6 O 0.42101 0.45377 0.17058 1.00000
  O7 O 0.32858 0.93740 0.59463 1.00000
  O8 O 0.68771 0.27916 0.60561 1.00000
  O9 O 0.67388 0.03901 0.39722 1.00000
  O10 O 0.32610 0.73075 0.39655 1.00000
  O11 O 0.98298 0.68622 0.57641 1.00000
  O12 O 0.97330 0.33219 0.41764 1.00000
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