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Ca2NbV(GeO5)2

Alexandria ALEX

Alex-ID: agm011152279 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Ca2NbV(GeO5)2
Alex-ID
agm011152279
Elements
5
Sites
16
Space group
P-1 (#2)
Crystal system
triclinic
Volume
206.02
ų
Cell a
5.5525
Å
Cell b
5.7175
Å
Cell c
7.3676
Å
α angle
105.34
°
β angle
101.88
°
γ angle
106.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2NbV(GeO5)2
Ca
2.00 · 12.5%
Nb
1.00 · 6.3%
V
1.00 · 6.3%
Ge
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.8017
eV/atom
Corrected total energy
-126.8359
eV
Raw total energy
-118.1310
eV

Electronic Structure

Indirect band gap
1.4092
eV
Direct band gap
1.4693
eV
DOS at Fermi level
-0.0005
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D2E10_23_spg2

Decomposition

Ca2NbV(GeO5)2

Computed at

2024-07-22 05:06:34.531114

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: agm011152279).

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 agm011152279
data_agm011152279
_cell_length_a     5.55250
_cell_length_b     5.71752
_cell_length_c     7.36763
_cell_angle_alpha  105.33816
_cell_angle_beta   101.88240
_cell_angle_gamma  106.51540
_cell_volume       206.02279
_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 0.16068 0.82496 0.29750 1.00000
  Ca2 Ca 0.83932 0.17504 0.70250 1.00000
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.18621 0.81685 0.74412 1.00000
  Ge2 Ge 0.81379 0.18315 0.25588 1.00000
  O1 O 0.58730 0.43755 0.75393 1.00000
  O2 O 0.41270 0.56245 0.24607 1.00000
  O3 O 0.89419 0.74346 0.55494 1.00000
  O4 O 0.76979 0.86846 0.09706 1.00000
  O5 O 0.10581 0.25654 0.44506 1.00000
  O6 O 0.23021 0.13154 0.90294 1.00000
  O7 O 0.80587 0.38590 0.10972 1.00000
  O8 O 0.43308 0.83244 0.62426 1.00000
  O9 O 0.19413 0.61410 0.89028 1.00000
  O10 O 0.56692 0.16756 0.37574 1.00000
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