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Na2VGeCO7

Alexandria ALEX

Alex-ID: agm010899122 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
Na2VGeCO7
Alex-ID
agm010899122
Elements
5
Sites
24
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
327.66
ų
Cell a
6.6201
Å
Cell b
5.3899
Å
Cell c
9.1907
Å
α angle
87.66
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VGeCO7
Na
4.00 · 16.7%
V
2.00 · 8.3%
Ge
2.00 · 8.3%
C
2.00 · 8.3%
O
14.00 · 58.3%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.1745
eV/atom
Corrected total energy
-172.7975
eV
Raw total energy
-159.6015
eV

Electronic Structure

Indirect band gap
1.8340
eV
Direct band gap
1.8832
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD2E7_8_spg11

Decomposition

NaV2O5 NaV(CO3)2 Na4Ge9O20 Na2CO3 NaV(GeO3)2

Computed at

2024-04-06 21:02:53

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: agm010899122).

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 agm010899122
data_agm010899122
_cell_length_a     6.62009
_cell_length_b     5.38987
_cell_length_c     9.19070
_cell_angle_alpha  87.65589
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       327.66265
_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
  Na1 Na 0.49853 0.23908 0.22288 1.00000
  Na2 Na 0.00147 0.23908 0.22288 1.00000
  Na3 Na 0.50147 0.76092 0.77712 1.00000
  Na4 Na 0.99853 0.76092 0.77712 1.00000
  V1 V 0.75000 0.79843 0.34636 1.00000
  V2 V 0.25000 0.20157 0.65364 1.00000
  Ge1 Ge 0.25000 0.70307 0.43087 1.00000
  Ge2 Ge 0.75000 0.29693 0.56913 1.00000
  C1 C 0.75000 0.72362 0.07760 1.00000
  C2 C 0.25000 0.27638 0.92240 1.00000
  O1 O 0.25000 0.30867 0.05685 1.00000
  O2 O 0.75000 0.69133 0.94315 1.00000
  O3 O 0.75000 0.94494 0.13451 1.00000
  O4 O 0.25000 0.05506 0.86549 1.00000
  O5 O 0.75000 0.53977 0.17723 1.00000
  O6 O 0.25000 0.46023 0.82277 1.00000
  O7 O 0.75000 0.14056 0.40483 1.00000
  O8 O 0.25000 0.85944 0.59517 1.00000
  O9 O 0.25000 0.37482 0.46036 1.00000
  O10 O 0.75000 0.62518 0.53964 1.00000
  O11 O 0.03347 0.78984 0.32742 1.00000
  O12 O 0.46653 0.78984 0.32742 1.00000
  O13 O 0.53347 0.21016 0.67258 1.00000
  O14 O 0.96653 0.21016 0.67258 1.00000
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