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Na2MnGeO5

Alexandria ALEX

Alex-ID: agm005149182 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Na2MnGeO5
Alex-ID
agm005149182
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
213.82
ų
Cell a
3.0510
Å
Cell b
6.1890
Å
Cell c
11.6844
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2MnGeO5
Na
4.00 · 22.2%
Mn
2.00 · 11.1%
Ge
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1015
eV/atom
Formation energy
-1.9491
eV/atom
Corrected total energy
-117.5162
eV
Raw total energy
-107.1316
eV

Electronic Structure

Indirect band gap
1.0776
eV
Direct band gap
1.0914
eV
DOS at Fermi level
-0.0109
Total magnetisation
5.9965
μB

Additional Information

Prototype ID

ABC2D5_215_spg36

Decomposition

Na4Ge9O20 Na2GeO3 Na2Mn3O7

Computed at

2023-01-17 14:38:25.436409

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: agm005149182).

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 agm005149182
data_agm005149182
_cell_length_a     3.05098
_cell_length_b     6.18895
_cell_length_c     11.68443
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.26966
_cell_volume       213.82208
_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 0.84180 0.68359 0.77442 1.00000
  Na2 Na 0.07928 0.15857 0.67915 1.00000
  Na3 Na 0.15820 0.31641 0.27442 1.00000
  Na4 Na 0.92072 0.84143 0.17915 1.00000
  Mn1 Mn 0.76430 0.52860 0.52456 1.00000
  Mn2 Mn 0.23570 0.47140 0.02456 1.00000
  Ge1 Ge 0.52448 0.04895 0.94565 1.00000
  Ge2 Ge 0.47552 0.95105 0.44565 1.00000
  O1 O 0.39143 0.78286 0.02149 1.00000
  O2 O 0.70576 0.41153 0.91889 1.00000
  O3 O 0.49229 0.98457 0.80216 1.00000
  O4 O 0.26709 0.53418 0.63158 1.00000
  O5 O 0.93049 0.86097 0.52607 1.00000
  O6 O 0.60857 0.21714 0.52149 1.00000
  O7 O 0.29424 0.58847 0.41889 1.00000
  O8 O 0.50771 0.01543 0.30216 1.00000
  O9 O 0.73291 0.46582 0.13158 1.00000
  O10 O 0.06951 0.13903 0.02607 1.00000
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