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Mn5Ge2

Alexandria ALEX

Alex-ID: agm005236259 · Space group: Ibam (#72)

Basic Information

Formula
Mn5Ge2
Alex-ID
agm005236259
Elements
2
Sites
14
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
177.35
ų
Cell a
6.8945
Å
Cell b
6.8945
Å
Cell c
6.8945
Å
α angle
135.85
°
β angle
127.54
°
γ angle
70.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5Ge2
Mn
10.00 · 71.4%
Ge
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1041
eV/atom
Formation energy
-0.0029
eV/atom
Corrected total energy
-110.2056
eV
Raw total energy
-110.2056
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
12.0207
Total magnetisation
18.8317
μB

Additional Information

Prototype ID

A2B5_27_spg72

Decomposition

Mn3Ge MnGe

Computed at

2023-05-06 18:31:47.003643

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: agm005236259).

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 agm005236259
data_agm005236259
_cell_length_a     6.89454
_cell_length_b     6.89454
_cell_length_c     6.89454
_cell_angle_alpha  135.85217
_cell_angle_beta   127.54043
_cell_angle_gamma  70.92132
_cell_volume       177.34945
_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 0.22717 0.47717 0.25000 1.00000
  Mn2 Mn 0.41286 0.10686 0.30599 1.00000
  Mn3 Mn 0.22717 0.97717 0.75000 1.00000
  Mn4 Mn 0.77283 0.02283 0.25000 1.00000
  Mn5 Mn 0.00000 0.75000 0.75000 1.00000
  Mn6 Mn 0.80087 0.60686 0.19401 1.00000
  Mn7 Mn 0.19913 0.39314 0.80599 1.00000
  Mn8 Mn 0.58714 0.89314 0.69401 1.00000
  Mn9 Mn 0.00000 0.25000 0.25000 1.00000
  Mn10 Mn 0.77283 0.52283 0.75000 1.00000
  Ge1 Ge 0.83437 0.11974 0.71463 1.00000
  Ge2 Ge 0.40511 0.61974 0.78537 1.00000
  Ge3 Ge 0.16563 0.88026 0.28537 1.00000
  Ge4 Ge 0.59489 0.38026 0.21463 1.00000
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