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HEAS Data Platform · Materials Science Database

Mn6Ni16Ge7

Alexandria ALEX

Alex-ID: agm005246008 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Mn6Ni16Ge7
Alex-ID
agm005246008
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
354.24
ų
Cell a
7.9421
Å
Cell b
7.9421
Å
Cell c
7.9421
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn6Ni16Ge7
Mn
6.00 · 20.7%
Ni
16.00 · 55.2%
Ge
7.00 · 24.1%

Energy & Stability

Energy above hull
0.1329
eV/atom
Formation energy
-0.1143
eV/atom
Corrected total energy
-183.1969
eV
Raw total energy
-183.1969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1671
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

Ni3Ge MnNiGe Mn3Ni5

Computed at

2023-05-12 12:03:09.666871

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: agm005246008).

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 agm005246008
data_agm005246008
_cell_length_a     7.94211
_cell_length_b     7.94211
_cell_length_c     7.94211
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       354.23552
_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 0.35302 0.64698 0.64698 1.00000
  Mn2 Mn 0.35302 0.35302 0.64698 1.00000
  Mn3 Mn 0.35302 0.64698 0.35302 1.00000
  Mn4 Mn 0.64698 0.35302 0.35302 1.00000
  Mn5 Mn 0.64698 0.64698 0.35302 1.00000
  Mn6 Mn 0.64698 0.35302 0.64698 1.00000
  Ni1 Ni 0.35368 0.88211 0.88211 1.00000
  Ni2 Ni 0.88211 0.88211 0.35368 1.00000
  Ni3 Ni 0.88211 0.35368 0.88211 1.00000
  Ni4 Ni 0.88211 0.88211 0.88211 1.00000
  Ni5 Ni 0.64632 0.11789 0.11789 1.00000
  Ni6 Ni 0.11789 0.11789 0.64632 1.00000
  Ni7 Ni 0.11789 0.64632 0.11789 1.00000
  Ni8 Ni 0.11789 0.11789 0.11789 1.00000
  Ni9 Ni 0.00693 0.66436 0.66436 1.00000
  Ni10 Ni 0.66436 0.66436 0.00693 1.00000
  Ni11 Ni 0.66436 0.00693 0.66436 1.00000
  Ni12 Ni 0.66436 0.66436 0.66436 1.00000
  Ni13 Ni 0.99307 0.33564 0.33564 1.00000
  Ni14 Ni 0.33564 0.33564 0.99307 1.00000
  Ni15 Ni 0.33564 0.99307 0.33564 1.00000
  Ni16 Ni 0.33564 0.33564 0.33564 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.00000 1.00000
  Ge3 Ge 0.50000 0.50000 0.00000 1.00000
  Ge4 Ge 0.50000 0.00000 0.50000 1.00000
  Ge5 Ge 0.00000 0.50000 0.50000 1.00000
  Ge6 Ge 0.00000 0.00000 0.50000 1.00000
  Ge7 Ge 0.00000 0.50000 0.00000 1.00000
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