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Na2Mn(Ge2O5)2

Alexandria ALEX

Alex-ID: agm020038072 · Space group: P-1 (#2)

Basic Information

Formula
Na2Mn(Ge2O5)2
Alex-ID
agm020038072
Elements
4
Sites
34
Space group
P-1 (#2)
Crystal system
triclinic
Volume
515.68
ų
Cell a
7.3197
Å
Cell b
8.1840
Å
Cell c
10.3603
Å
α angle
102.38
°
β angle
102.23
°
γ angle
115.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Mn(Ge2O5)2
Na
4.00 · 11.8%
Mn
2.00 · 5.9%
Ge
8.00 · 23.5%
O
20.00 · 58.8%

Energy & Stability

Energy above hull
0.0201
eV/atom
Formation energy
-2.1281
eV/atom
Corrected total energy
-232.0731
eV
Raw total energy
-214.6656
eV

Electronic Structure

Indirect band gap
1.3864
eV
Direct band gap
1.3864
eV
DOS at Fermi level
-0.0002
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C4D10_39_spg2

Decomposition

Na2Mn3Ge3O10 Na4Ge9O20

Computed at

2024-10-15 20:41:43.963011

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: agm020038072).

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 agm020038072
data_agm020038072
_cell_length_a     7.31965
_cell_length_b     8.18396
_cell_length_c     10.36034
_cell_angle_alpha  102.38283
_cell_angle_beta   102.23108
_cell_angle_gamma  115.11599
_cell_volume       515.67972
_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 0.34759 0.24560 0.02515 1.00000
  Na2 Na 0.65241 0.75440 0.97485 1.00000
  Na3 Na 0.72029 0.22873 0.42666 1.00000
  Na4 Na 0.27971 0.77127 0.57334 1.00000
  Mn1 Mn 0.24540 0.31294 0.42470 1.00000
  Mn2 Mn 0.75460 0.68706 0.57530 1.00000
  Ge1 Ge 0.77116 0.05933 0.81078 1.00000
  Ge2 Ge 0.22884 0.94067 0.18922 1.00000
  Ge3 Ge 0.89443 0.29174 0.14464 1.00000
  Ge4 Ge 0.10557 0.70826 0.85536 1.00000
  Ge5 Ge 0.62088 0.35920 0.73549 1.00000
  Ge6 Ge 0.37912 0.64080 0.26451 1.00000
  Ge7 Ge 0.19277 0.36271 0.75466 1.00000
  Ge8 Ge 0.80723 0.63729 0.24534 1.00000
  O1 O 0.76073 0.08734 0.98564 1.00000
  O2 O 0.23927 0.91266 0.01436 1.00000
  O3 O 0.60656 0.12930 0.70663 1.00000
  O4 O 0.39344 0.87070 0.29337 1.00000
  O5 O 0.33689 0.18368 0.26928 1.00000
  O6 O 0.66311 0.81632 0.73072 1.00000
  O7 O 0.93366 0.22944 0.29126 1.00000
  O8 O 0.06634 0.77056 0.70874 1.00000
  O9 O 0.57347 0.39215 0.57385 1.00000
  O10 O 0.42653 0.60785 0.42615 1.00000
  O11 O 0.08736 0.30711 0.57708 1.00000
  O12 O 0.91264 0.69289 0.42292 1.00000
  O13 O 0.72318 0.39670 0.13806 1.00000
  O14 O 0.27682 0.60330 0.86194 1.00000
  O15 O 0.43924 0.36298 0.82463 1.00000
  O16 O 0.56076 0.63702 0.17537 1.00000
  O17 O 0.13554 0.46091 0.12862 1.00000
  O18 O 0.86446 0.53909 0.87138 1.00000
  O19 O 0.04632 0.20243 0.83454 1.00000
  O20 O 0.95368 0.79757 0.16546 1.00000
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