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MnNi5Ge

Alexandria ALEX

Alex-ID: agm005759017 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MnNi5Ge
Alex-ID
agm005759017
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
85.74
ų
Cell a
3.5977
Å
Cell b
3.5977
Å
Cell c
6.6242
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi5Ge
Mn
1.00 · 14.3%
Ni
5.00 · 71.4%
Ge
1.00 · 14.3%

Energy & Stability

Energy above hull
0.1075
eV/atom
Formation energy
-0.1092
eV/atom
Corrected total energy
-43.4707
eV
Raw total energy
-43.4707
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
8.9691
Total magnetisation
3.7551
μB

Additional Information

Prototype ID

ABC5_245_spg123

Decomposition

MnNi3 Ni3Ge Mn3Ni5

Computed at

2023-07-14 13:19:10.628862

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: agm005759017).

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 agm005759017
data_agm005759017
_cell_length_a     3.59771
_cell_length_b     3.59775
_cell_length_c     6.62421
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       85.74141
_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 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.76702 1.00000
  Ni2 Ni 0.00000 0.50000 0.23298 1.00000
  Ni3 Ni 0.50000 0.00000 0.76702 1.00000
  Ni4 Ni 0.50000 0.00000 0.23298 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.50000 0.50000 0.00000 1.00000
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