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Ca2VInGe2O9F

Alexandria ALEX

Alex-ID: agm010342330 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Ca2VInGe2O9F
Alex-ID
agm010342330
Elements
6
Sites
16
Space group
P1 (#1)
Crystal system
triclinic
Volume
211.39
ų
Cell a
5.5835
Å
Cell b
5.7414
Å
Cell c
7.5545
Å
α angle
104.72
°
β angle
103.68
°
γ angle
106.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VInGe2O9F
Ca
2.00 · 12.5%
V
1.00 · 6.3%
In
1.00 · 6.3%
Ge
2.00 · 12.5%
O
9.00 · 56.3%
F
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0255
eV/atom
Formation energy
-2.6565
eV/atom
Corrected total energy
-113.6748
eV
Raw total energy
-105.6722
eV

Electronic Structure

Indirect band gap
1.9470
eV
Direct band gap
1.9894
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD2E2F9_6_spg1

Decomposition

CaVGeO5 In2Ge2O7 Ca3In2(GeO4)3 In2O3 CaF2

Computed at

2024-08-24 23:55:57.188076

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: agm010342330).

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 agm010342330
data_agm010342330
_cell_length_a     5.58350
_cell_length_b     5.74137
_cell_length_c     7.55450
_cell_angle_alpha  104.72290
_cell_angle_beta   103.68276
_cell_angle_gamma  106.73473
_cell_volume       211.38984
_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 0.13571 0.82457 0.80517 1.00000
  Ca2 Ca 0.86524 0.17747 0.19791 1.00000
  V1 V 0.51192 0.49323 0.47776 1.00000
  In1 In 0.49956 0.49966 0.00258 1.00000
  Ge1 Ge 0.20848 0.83107 0.25637 1.00000
  Ge2 Ge 0.78860 0.16927 0.74555 1.00000
  O1 O 0.55808 0.15050 0.87359 1.00000
  O2 O 0.20754 0.59711 0.37058 1.00000
  O3 O 0.43583 0.84922 0.12445 1.00000
  O4 O 0.79679 0.40673 0.63478 1.00000
  O5 O 0.24197 0.13901 0.40782 1.00000
  O6 O 0.09098 0.24776 0.93719 1.00000
  O7 O 0.75988 0.86070 0.60040 1.00000
  O8 O 0.90578 0.75591 0.06534 1.00000
  O9 O 0.60291 0.42608 0.27206 1.00000
  F1 F 0.39075 0.57170 0.72845 1.00000
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