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MnGe

Alexandria ALEX

Alex-ID: agm002014965 · Space group: R-3m (#166)

Basic Information

Formula
MnGe
Alex-ID
agm002014965
Elements
2
Sites
2
Space group
R-3m (#166)
Crystal system
trigonal
Volume
28.26
ų
Cell a
4.3368
Å
Cell b
2.8583
Å
Cell c
2.8523
Å
α angle
59.76
°
β angle
70.85
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGe
Ge
1.00 · 50.0%
Mn
1.00 · 50.0%

Energy & Stability

Energy above hull
0.2281
eV/atom
Formation energy
0.0968
eV/atom
Corrected total energy
-13.5933
eV
Raw total energy
-13.5933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
1.6240
Total magnetisation
2.5834
μB

Additional Information

Prototype ID

AB_33_spg166

Decomposition

MnGe

Computed at

2021-09-18 11:47:03

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: agm002014965).

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 agm002014965
data_agm002014965
_cell_length_a     4.33681
_cell_length_b     2.85826
_cell_length_c     2.85231
_cell_angle_alpha  59.75524
_cell_angle_beta   70.85226
_cell_angle_gamma  89.99359
_cell_volume       28.25732
_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
  Ge1 Ge 0.30654 0.71191 0.85336 1.00000
  Mn1 Mn 0.80659 0.21214 0.85297 1.00000
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