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Na4Mg2Ge3O10

Alexandria ALEX

Alex-ID: agm009339294 · Space group: C2/c (#15)

Basic Information

Formula
Na4Mg2Ge3O10
Alex-ID
agm009339294
Elements
4
Sites
38
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
523.14
ų
Cell a
5.8515
Å
Cell b
5.8515
Å
Cell c
17.6220
Å
α angle
84.06
°
β angle
84.06
°
γ angle
60.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Mg2Ge3O10
Na
8.00 · 21.1%
Mg
4.00 · 10.5%
Ge
6.00 · 15.8%
O
20.00 · 52.6%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-2.3439
eV/atom
Corrected total energy
-232.8659
eV
Raw total energy
-218.8201
eV

Electronic Structure

Indirect band gap
2.9652
eV
Direct band gap
2.9652
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D10_1_spg15

Decomposition

Mg2GeO4 Na2GeO3

Computed at

2024-11-02 05:20:45.992680

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: agm009339294).

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 agm009339294
data_agm009339294
_cell_length_a     5.85147
_cell_length_b     5.85147
_cell_length_c     17.62195
_cell_angle_alpha  84.05521
_cell_angle_beta   84.05521
_cell_angle_gamma  60.85050
_cell_volume       523.13981
_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 0.20058 0.43866 0.23448 1.00000
  Na2 Na 0.43866 0.20058 0.73448 1.00000
  Na3 Na 0.79942 0.56134 0.76552 1.00000
  Na4 Na 0.67905 0.83372 0.93571 1.00000
  Na5 Na 0.56134 0.79942 0.26552 1.00000
  Na6 Na 0.16628 0.32095 0.56429 1.00000
  Na7 Na 0.32095 0.16628 0.06429 1.00000
  Na8 Na 0.83372 0.67905 0.43571 1.00000
  Mg1 Mg 0.99673 0.81974 0.07858 1.00000
  Mg2 Mg 0.81974 0.99673 0.57858 1.00000
  Mg3 Mg 0.18026 0.00327 0.42142 1.00000
  Mg4 Mg 0.00327 0.18026 0.92142 1.00000
  Ge1 Ge 0.87730 0.12270 0.25000 1.00000
  Ge2 Ge 0.32789 0.52547 0.90445 1.00000
  Ge3 Ge 0.47453 0.67211 0.59555 1.00000
  Ge4 Ge 0.67211 0.47453 0.09555 1.00000
  Ge5 Ge 0.12270 0.87730 0.75000 1.00000
  Ge6 Ge 0.52547 0.32789 0.40445 1.00000
  O1 O 0.20360 0.57878 0.80872 1.00000
  O2 O 0.08598 0.13054 0.80219 1.00000
  O3 O 0.64529 0.49206 0.89486 1.00000
  O4 O 0.49206 0.64529 0.39486 1.00000
  O5 O 0.80232 0.09422 0.45404 1.00000
  O6 O 0.76220 0.68705 0.56484 1.00000
  O7 O 0.13054 0.08598 0.30219 1.00000
  O8 O 0.42122 0.79640 0.69128 1.00000
  O9 O 0.57878 0.20360 0.30872 1.00000
  O10 O 0.09422 0.80232 0.95404 1.00000
  O11 O 0.31295 0.23780 0.93516 1.00000
  O12 O 0.79640 0.42122 0.19128 1.00000
  O13 O 0.91402 0.86946 0.19781 1.00000
  O14 O 0.23780 0.31295 0.43516 1.00000
  O15 O 0.90578 0.19768 0.04596 1.00000
  O16 O 0.68705 0.76220 0.06484 1.00000
  O17 O 0.19768 0.90578 0.54596 1.00000
  O18 O 0.86946 0.91402 0.69781 1.00000
  O19 O 0.35471 0.50794 0.10514 1.00000
  O20 O 0.50794 0.35471 0.60514 1.00000
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