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K2BeGeO4

Alexandria ALEX

Alex-ID: agm004763014 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
K2BeGeO4
Alex-ID
agm004763014
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
267.25
ų
Cell a
4.6442
Å
Cell b
6.1612
Å
Cell c
10.3475
Å
α angle
85.15
°
β angle
77.03
°
γ angle
67.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2BeGeO4
K
4.00 · 25.0%
Be
2.00 · 12.5%
Ge
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1187
eV/atom
Formation energy
-2.2480
eV/atom
Corrected total energy
-96.7288
eV
Raw total energy
-91.1105
eV

Electronic Structure

Indirect band gap
3.4720
eV
Direct band gap
3.4720
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_363_spg70

Decomposition

K2GeO3 BeO

Computed at

2022-07-17 23:13:47.567213

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: agm004763014).

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 agm004763014
data_agm004763014
_cell_length_a     4.64420
_cell_length_b     6.16118
_cell_length_c     10.34750
_cell_angle_alpha  85.14819
_cell_angle_beta   77.03172
_cell_angle_gamma  67.85871
_cell_volume       267.25210
_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 0.17507 0.00000 0.64987 1.00000
  K2 K 0.82493 0.00000 0.35013 1.00000
  K3 K 0.57493 0.50000 0.85013 1.00000
  K4 K 0.92507 0.50000 0.14987 1.00000
  Be1 Be 0.25000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Ge1 Ge 0.75000 0.50000 0.50000 1.00000
  Ge2 Ge 0.00000 0.00000 0.00000 1.00000
  O1 O 0.30177 0.83613 0.08785 1.00000
  O2 O 0.22576 0.16387 0.91215 1.00000
  O3 O 0.86209 0.83613 0.91215 1.00000
  O4 O 0.61038 0.16387 0.08785 1.00000
  O5 O 0.44823 0.66387 0.41215 1.00000
  O6 O 0.52424 0.33613 0.58785 1.00000
  O7 O 0.88791 0.66387 0.58785 1.00000
  O8 O 0.13962 0.33613 0.41215 1.00000
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