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K2VGeO5

Alexandria ALEX

Alex-ID: agm005149193 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2VGeO5
Alex-ID
agm005149193
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
282.41
ų
Cell a
3.0780
Å
Cell b
7.7336
Å
Cell c
12.1058
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2VGeO5
K
4.00 · 22.2%
V
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-2.1948
eV/atom
Corrected total energy
-120.9694
eV
Raw total energy
-110.5825
eV

Electronic Structure

Indirect band gap
1.7661
eV
Direct band gap
1.7661
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_224_spg36

Decomposition

K4V2O7 K2Ge2O5 KV3Ge2O9 K2GeO3

Computed at

2023-01-17 13:31:36.732347

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: agm005149193).

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 agm005149193
data_agm005149193
_cell_length_a     3.07805
_cell_length_b     7.73361
_cell_length_c     12.10581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.47876
_cell_volume       282.40787
_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 0.85679 0.71358 0.80713 1.00000
  K2 K 0.09472 0.18943 0.66293 1.00000
  K3 K 0.14321 0.28642 0.30713 1.00000
  K4 K 0.90528 0.81057 0.16293 1.00000
  V1 V 0.77487 0.54974 0.53514 1.00000
  V2 V 0.22513 0.45026 0.03514 1.00000
  Ge1 Ge 0.56086 0.12172 0.93188 1.00000
  Ge2 Ge 0.43914 0.87828 0.43188 1.00000
  O1 O 0.33272 0.66544 0.99974 1.00000
  O2 O 0.67944 0.35888 0.92847 1.00000
  O3 O 0.50768 0.01536 0.80823 1.00000
  O4 O 0.28429 0.56858 0.63546 1.00000
  O5 O 0.95643 0.91287 0.51500 1.00000
  O6 O 0.66728 0.33456 0.49974 1.00000
  O7 O 0.32056 0.64112 0.42847 1.00000
  O8 O 0.49232 0.98464 0.30823 1.00000
  O9 O 0.71571 0.43142 0.13546 1.00000
  O10 O 0.04357 0.08713 0.01500 1.00000
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