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K2ErGa(GeO3)4

Alexandria ALEX

Alex-ID: agm011328201 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
K2ErGa(GeO3)4
Alex-ID
agm011328201
Elements
5
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
274.55
ų
Cell a
7.0831
Å
Cell b
7.0831
Å
Cell c
5.7080
Å
α angle
78.43
°
β angle
78.43
°
γ angle
85.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ErGa(GeO3)4
K
2.00 · 10.0%
Er
1.00 · 5.0%
Ga
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0508
eV/atom
Formation energy
-2.4052
eV/atom
Corrected total energy
-135.8688
eV
Raw total energy
-127.4413
eV

Electronic Structure

Indirect band gap
2.8321
eV
Direct band gap
2.8728
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4E12_5_spg5

Decomposition

KEr(GeO3)2 K2Ga2Ge3O10 Er2Ge2O7 K4Ge9O20

Computed at

2024-04-08 02:01:07

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: agm011328201).

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 agm011328201
data_agm011328201
_cell_length_a     7.08312
_cell_length_b     7.08312
_cell_length_c     5.70805
_cell_angle_alpha  78.42834
_cell_angle_beta   78.42834
_cell_angle_gamma  85.10204
_cell_volume       274.54899
_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 0.31024 0.68976 0.50000 1.00000
  K2 K 0.68580 0.31420 0.00000 1.00000
  Er1 Er 0.89943 0.10057 0.50000 1.00000
  Ga1 Ga 0.10895 0.89105 0.00000 1.00000
  Ge1 Ge 0.80904 0.63237 0.44041 1.00000
  Ge2 Ge 0.36763 0.19096 0.55959 1.00000
  Ge3 Ge 0.19354 0.37801 0.04349 1.00000
  Ge4 Ge 0.62199 0.80646 0.95651 1.00000
  O1 O 0.90512 0.40080 0.51718 1.00000
  O2 O 0.59920 0.09488 0.48282 1.00000
  O3 O 0.10220 0.61618 0.96647 1.00000
  O4 O 0.38382 0.89780 0.03353 1.00000
  O5 O 0.65802 0.63070 0.22433 1.00000
  O6 O 0.36930 0.34198 0.77567 1.00000
  O7 O 0.32707 0.35666 0.28564 1.00000
  O8 O 0.64334 0.67293 0.71436 1.00000
  O9 O 0.97306 0.82256 0.34448 1.00000
  O10 O 0.17744 0.02694 0.65552 1.00000
  O11 O 0.04393 0.17905 0.10660 1.00000
  O12 O 0.82095 0.95607 0.89340 1.00000
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