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CaV4(GeO4)4

Alexandria ALEX

Alex-ID: agm005277296 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
CaV4(GeO4)4
Alex-ID
agm005277296
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
312.32
ų
Cell a
5.1262
Å
Cell b
5.5599
Å
Cell c
11.2188
Å
α angle
95.94
°
β angle
93.31
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaV4(GeO4)4
Ca
1.00 · 4.0%
V
4.00 · 16.0%
Ge
4.00 · 16.0%
O
16.00 · 64.0%

Energy & Stability

Energy above hull
0.1962
eV/atom
Formation energy
-2.2159
eV/atom
Corrected total energy
-191.6744
eV
Raw total energy
-173.7097
eV

Electronic Structure

Indirect band gap
0.4314
eV
Direct band gap
0.4590
eV
DOS at Fermi level
0.7556
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

AB4C4D16_8_spg1

Decomposition

CaVGeO5 VGeO4 V2Ge2O7

Computed at

2023-05-10 16:35:01.785380

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: agm005277296).

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 agm005277296
data_agm005277296
_cell_length_a     5.12620
_cell_length_b     5.55989
_cell_length_c     11.21882
_cell_angle_alpha  95.93554
_cell_angle_beta   93.31338
_cell_angle_gamma  99.94782
_cell_volume       312.31781
_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 0.30383 0.35413 0.57153 1.00000
  V1 V 0.76626 0.48146 0.34837 1.00000
  V2 V 0.53624 0.22451 0.95306 1.00000
  V3 V 0.51538 0.75982 0.07878 1.00000
  V4 V 0.10265 0.82107 0.59867 1.00000
  Ge1 Ge 0.06738 0.22746 0.17486 1.00000
  Ge2 Ge 0.32312 0.79093 0.32438 1.00000
  Ge3 Ge 0.66386 0.02137 0.71394 1.00000
  Ge4 Ge 0.96553 0.76205 0.88286 1.00000
  O1 O 0.44338 0.75097 0.65840 1.00000
  O2 O 0.95124 0.54459 0.49228 1.00000
  O3 O 0.29365 0.86510 0.95819 1.00000
  O4 O 0.28379 0.97886 0.45488 1.00000
  O5 O 0.44951 0.22144 0.76750 1.00000
  O6 O 0.27953 0.00183 0.20092 1.00000
  O7 O 0.05191 0.56174 0.23711 1.00000
  O8 O 0.30381 0.38390 0.05817 1.00000
  O9 O 0.74279 0.59487 0.97841 1.00000
  O10 O 0.95686 0.62863 0.73796 1.00000
  O11 O 0.83062 0.03773 0.86160 1.00000
  O12 O 0.60993 0.72402 0.23266 1.00000
  O13 O 0.90984 0.08994 0.61438 1.00000
  O14 O 0.75755 0.09143 0.07651 1.00000
  O15 O 0.43847 0.52299 0.39752 1.00000
  O16 O 0.84348 0.18414 0.30481 1.00000
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