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Na2VGeO5

Alexandria ALEX

Alex-ID: agm005149184 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Na2VGeO5
Alex-ID
agm005149184
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
217.80
ų
Cell a
3.0816
Å
Cell b
6.2410
Å
Cell c
11.6866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2VGeO5
Na
4.00 · 22.2%
V
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0787
eV/atom
Formation energy
-2.1975
eV/atom
Corrected total energy
-121.8853
eV
Raw total energy
-111.4984
eV

Electronic Structure

Indirect band gap
2.0205
eV
Direct band gap
2.0609
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

NaV(GeO3)2 Na3VO4

Computed at

2023-01-17 14:38:18.052637

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: agm005149184).

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 agm005149184
data_agm005149184
_cell_length_a     3.08159
_cell_length_b     6.24102
_cell_length_c     11.68661
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29310
_cell_volume       217.80297
_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 0.83977 0.67953 0.78433 1.00000
  Na2 Na 0.07461 0.14923 0.67812 1.00000
  Na3 Na 0.16023 0.32047 0.28433 1.00000
  Na4 Na 0.92539 0.85077 0.17812 1.00000
  V1 V 0.75789 0.51578 0.53182 1.00000
  V2 V 0.24211 0.48422 0.03182 1.00000
  Ge1 Ge 0.53899 0.07799 0.93947 1.00000
  Ge2 Ge 0.46101 0.92201 0.43947 1.00000
  O1 O 0.38486 0.76973 0.00428 1.00000
  O2 O 0.69699 0.39399 0.92193 1.00000
  O3 O 0.49290 0.98581 0.79977 1.00000
  O4 O 0.26696 0.53392 0.63799 1.00000
  O5 O 0.93861 0.87722 0.52625 1.00000
  O6 O 0.61514 0.23027 0.50428 1.00000
  O7 O 0.30301 0.60601 0.42193 1.00000
  O8 O 0.50710 0.01419 0.29977 1.00000
  O9 O 0.73304 0.46608 0.13799 1.00000
  O10 O 0.06139 0.12278 0.02625 1.00000
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