Navigation

HEAS Data Platform · Materials Science Database

MnNi6Ge

Alexandria ALEX

Alex-ID: agm005752659 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnNi6Ge
Alex-ID
agm005752659
Elements
3
Sites
8
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
91.10
ų
Cell a
3.5698
Å
Cell b
5.0516
Å
Cell c
5.0516
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi6Ge
Mn
1.00 · 12.5%
Ni
6.00 · 75.0%
Ge
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0114
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-49.9544
eV
Raw total energy
-49.9544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.4626
Total magnetisation
5.1846
μB

Additional Information

Prototype ID

ABC6_39_spg65

Decomposition

MnNi3 Ni3Ge

Computed at

2023-07-24 23:34:18.863410

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: agm005752659).

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 agm005752659
data_agm005752659
_cell_length_a     3.56978
_cell_length_b     5.05163
_cell_length_c     5.05163
_cell_angle_alpha  89.99244
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       91.09696
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.75063 0.24937 1.00000
  Ni2 Ni 0.00000 0.24937 0.75063 1.00000
  Ni3 Ni 0.00000 0.75071 0.75071 1.00000
  Ni4 Ni 0.00000 0.24929 0.24929 1.00000
  Ni5 Ni 0.50000 0.50000 0.00000 1.00000
  Ni6 Ni 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.50000 1.00000
Get direct link