Navigation

HEAS Data Platform · Materials Science Database

NaCaVCo(GeO3)4

Alexandria ALEX

Alex-ID: agm010544293 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
NaCaVCo(GeO3)4
Alex-ID
agm010544293
Elements
6
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
246.06
ų
Cell a
6.8293
Å
Cell b
6.8293
Å
Cell c
5.5376
Å
α angle
77.85
°
β angle
102.15
°
γ angle
96.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaCaVCo(GeO3)4
Na
1.00 · 5.0%
Ca
1.00 · 5.0%
V
1.00 · 5.0%
Co
1.00 · 5.0%
Ge
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2778
eV/atom
Corrected total energy
-143.0865
eV
Raw total energy
-131.1030
eV

Electronic Structure

Indirect band gap
2.0587
eV
Direct band gap
2.1137
eV
DOS at Fermi level
0.0000
Total magnetisation
4.9961
μB

Additional Information

Prototype ID

ABCDE4F12_1_spg5

Decomposition

NaCaVCo(GeO3)4

Computed at

2025-01-26 21:14:41

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: agm010544293).

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 agm010544293
data_agm010544293
_cell_length_a     6.82931
_cell_length_b     6.82931
_cell_length_c     5.53762
_cell_angle_alpha  77.84957
_cell_angle_beta   102.15043
_cell_angle_gamma  96.88627
_cell_volume       246.05676
_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 0.69853 0.69853 0.00000 1.00000
  Ca1 Ca 0.30514 0.30514 0.50000 1.00000
  V1 V 0.90893 0.90893 0.50000 1.00000
  Co1 Co 0.09486 0.09486 0.00000 1.00000
  Ge1 Ge 0.18859 0.61733 0.97271 1.00000
  Ge2 Ge 0.61733 0.18859 0.02729 1.00000
  Ge3 Ge 0.80779 0.38497 0.51977 1.00000
  Ge4 Ge 0.38497 0.80779 0.48023 1.00000
  O1 O 0.33222 0.60801 0.73753 1.00000
  O2 O 0.60801 0.33222 0.26247 1.00000
  O3 O 0.66155 0.37842 0.75575 1.00000
  O4 O 0.37842 0.66155 0.24425 1.00000
  O5 O 0.09820 0.37371 0.08681 1.00000
  O6 O 0.37371 0.09820 0.91319 1.00000
  O7 O 0.90368 0.62915 0.42376 1.00000
  O8 O 0.62915 0.90368 0.57624 1.00000
  O9 O 0.02222 0.80958 0.86935 1.00000
  O10 O 0.80958 0.02222 0.13065 1.00000
  O11 O 0.97961 0.19781 0.60447 1.00000
  O12 O 0.19781 0.97961 0.39553 1.00000
Get direct link