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Mn5GeO8

Alexandria ALEX

Alex-ID: agm006089460 · Space group: I-4 (#82)

Basic Information

Formula
Mn5GeO8
Alex-ID
agm006089460
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
171.24
ų
Cell a
6.0798
Å
Cell b
6.0798
Å
Cell c
6.0798
Å
α angle
106.26
°
β angle
106.26
°
γ angle
116.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5GeO8
Mn
5.00 · 35.7%
Ge
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1228
eV/atom
Formation energy
-1.9538
eV/atom
Corrected total energy
-117.4837
eV
Raw total energy
-103.4611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0309
eV
DOS at Fermi level
4.2994
Total magnetisation
23.0000
μB

Additional Information

Prototype ID

AB5C8_140_spg82

Decomposition

Mn3O4 Mn2GeO4

Computed at

2023-08-11 05:18:10.518589

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: agm006089460).

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 agm006089460
data_agm006089460
_cell_length_a     6.07983
_cell_length_b     6.07983
_cell_length_c     6.07983
_cell_angle_alpha  106.26015
_cell_angle_beta   106.26013
_cell_angle_gamma  116.10402
_cell_volume       171.24396
_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
  Mn1 Mn 0.86858 0.33131 0.94386 1.00000
  Mn2 Mn 0.66869 0.61256 0.53727 1.00000
  Mn3 Mn 0.38744 0.92471 0.05614 1.00000
  Mn4 Mn 0.50000 0.50000 0.00000 1.00000
  Mn5 Mn 0.07529 0.13142 0.46273 1.00000
  Ge1 Ge 0.25000 0.75000 0.50000 1.00000
  O1 O 0.14073 0.83574 0.24658 1.00000
  O2 O 0.16426 0.41084 0.30498 1.00000
  O3 O 0.64789 0.84530 0.29085 1.00000
  O4 O 0.15470 0.44555 0.80258 1.00000
  O5 O 0.64297 0.35211 0.19742 1.00000
  O6 O 0.10586 0.85927 0.69502 1.00000
  O7 O 0.58916 0.89414 0.75342 1.00000
  O8 O 0.55445 0.35703 0.70915 1.00000
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