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MnNi7(GePd)2

Alexandria ALEX

Alex-ID: agm004590367 · Space group: C2/m (#12)

Basic Information

Formula
MnNi7(GePd)2
Alex-ID
agm004590367
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.26
ų
Cell a
3.3740
Å
Cell b
3.3740
Å
Cell c
14.2474
Å
α angle
81.08
°
β angle
81.08
°
γ angle
89.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnNi7(GePd)2
Mn
1.00 · 8.3%
Ni
7.00 · 58.3%
Ge
2.00 · 16.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2674
eV/atom
Formation energy
0.0050
eV/atom
Corrected total energy
-69.2174
eV
Raw total energy
-69.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
14.2845
Total magnetisation
5.6148
μB

Additional Information

Prototype ID

AB2C2D7_153_spg12

Decomposition

MnNi3 NiGePd Ni

Computed at

2022-06-26 12:31:59.802449

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: agm004590367).

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 agm004590367
data_agm004590367
_cell_length_a     3.37404
_cell_length_b     3.37404
_cell_length_c     14.24740
_cell_angle_alpha  81.07565
_cell_angle_beta   81.07565
_cell_angle_gamma  89.78159
_cell_volume       158.25746
_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 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.27038 0.27038 0.46411 1.00000
  Ni3 Ni 0.72962 0.72962 0.53589 1.00000
  Ni4 Ni 0.91358 0.41361 0.13314 1.00000
  Ni5 Ni 0.41361 0.91358 0.13314 1.00000
  Ni6 Ni 0.58639 0.08642 0.86686 1.00000
  Ni7 Ni 0.08642 0.58639 0.86686 1.00000
  Ge1 Ge 0.77983 0.77983 0.36889 1.00000
  Ge2 Ge 0.22017 0.22017 0.63111 1.00000
  Pd1 Pd 0.68216 0.68216 0.72151 1.00000
  Pd2 Pd 0.31784 0.31784 0.27849 1.00000
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