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Na4MnCo(GeO3)4

Alexandria ALEX

Alex-ID: agm010701322 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
Na4MnCo(GeO3)4
Alex-ID
agm010701322
Elements
5
Sites
22
Space group
C2 (#5)
Crystal system
monoclinic
Volume
325.46
ų
Cell a
5.4334
Å
Cell b
5.4334
Å
Cell c
11.6475
Å
α angle
77.27
°
β angle
102.73
°
γ angle
87.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4MnCo(GeO3)4
Na
4.00 · 18.2%
Mn
1.00 · 4.5%
Co
1.00 · 4.5%
Ge
4.00 · 18.2%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-2.0218
eV/atom
Corrected total energy
-144.0178
eV
Raw total energy
-132.0355
eV

Electronic Structure

Indirect band gap
1.7920
eV
Direct band gap
1.8700
eV
DOS at Fermi level
0.0000
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC4D4E12_17_spg5

Decomposition

Na2Co(GeO3)2 Na4Ge9O20 Na2GeO3 Na2Mn3Ge3O10

Computed at

2025-01-07 14:31:04

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: agm010701322).

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 agm010701322
data_agm010701322
_cell_length_a     5.43340
_cell_length_b     5.43340
_cell_length_c     11.64754
_cell_angle_alpha  77.27268
_cell_angle_beta   102.72732
_cell_angle_gamma  87.22151
_cell_volume       325.46197
_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 0.67689 0.36378 0.34379 1.00000
  Na2 Na 0.36378 0.67689 0.65621 1.00000
  Na3 Na 0.08458 0.44777 0.16353 1.00000
  Na4 Na 0.44777 0.08458 0.83647 1.00000
  Mn1 Mn 0.49579 0.49579 0.00000 1.00000
  Co1 Co 0.24542 0.24542 0.50000 1.00000
  Ge1 Ge 0.09944 0.83058 0.33972 1.00000
  Ge2 Ge 0.83058 0.09944 0.66028 1.00000
  Ge3 Ge 0.51266 0.92327 0.16530 1.00000
  Ge4 Ge 0.92327 0.51266 0.83470 1.00000
  O1 O 0.13841 0.60479 0.47646 1.00000
  O2 O 0.60479 0.13841 0.52354 1.00000
  O3 O 0.42086 0.85144 0.02474 1.00000
  O4 O 0.85144 0.42086 0.97526 1.00000
  O5 O 0.34479 0.73948 0.26872 1.00000
  O6 O 0.73948 0.34479 0.73128 1.00000
  O7 O 0.82774 0.75762 0.23447 1.00000
  O8 O 0.75762 0.82774 0.76553 1.00000
  O9 O 0.07682 0.14857 0.34741 1.00000
  O10 O 0.14857 0.07682 0.65259 1.00000
  O11 O 0.48620 0.24584 0.16289 1.00000
  O12 O 0.24584 0.48620 0.83711 1.00000
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