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Ca2VGe3O10

Alexandria ALEX

Alex-ID: agm011148844 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2VGe3O10
Alex-ID
agm011148844
Elements
4
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
193.83
ų
Cell a
5.5563
Å
Cell b
5.6082
Å
Cell c
7.0759
Å
α angle
103.77
°
β angle
104.30
°
γ angle
106.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VGe3O10
Ca
2.00 · 12.5%
V
1.00 · 6.3%
Ge
3.00 · 18.8%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5982
eV/atom
Corrected total energy
-118.1282
eV
Raw total energy
-109.4233
eV

Electronic Structure

Indirect band gap
1.8422
eV
Direct band gap
1.8926
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB2C3D10_73_spg2

Decomposition

Ca2VGe3O10

Computed at

2024-12-05 13:19:02

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: agm011148844).

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 agm011148844
data_agm011148844
_cell_length_a     5.55633
_cell_length_b     5.60815
_cell_length_c     7.07587
_cell_angle_alpha  103.76539
_cell_angle_beta   104.29518
_cell_angle_gamma  106.10859
_cell_volume       193.83346
_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
  Ca1 Ca 0.17786 0.83256 0.23707 1.00000
  Ca2 Ca 0.82214 0.16744 0.76293 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.17492 0.80829 0.74582 1.00000
  Ge2 Ge 0.82508 0.19171 0.25418 1.00000
  Ge3 Ge 0.50000 0.50000 0.50000 1.00000
  O1 O 0.85185 0.75527 0.58116 1.00000
  O2 O 0.75035 0.87878 0.07728 1.00000
  O3 O 0.14815 0.24473 0.41884 1.00000
  O4 O 0.24965 0.12122 0.92272 1.00000
  O5 O 0.56295 0.43752 0.75225 1.00000
  O6 O 0.43705 0.56248 0.24775 1.00000
  O7 O 0.82493 0.41208 0.11268 1.00000
  O8 O 0.38569 0.79906 0.59274 1.00000
  O9 O 0.17507 0.58792 0.88732 1.00000
  O10 O 0.61431 0.20094 0.40726 1.00000
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