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MgMnNi5

Alexandria ALEX

Alex-ID: agm005803753 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgMnNi5
Alex-ID
agm005803753
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
92.58
ų
Cell a
3.4727
Å
Cell b
3.4727
Å
Cell c
7.6765
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMnNi5
Mg
1.00 · 14.3%
Mn
1.00 · 14.3%
Ni
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2264
eV/atom
Formation energy
0.0749
eV/atom
Corrected total energy
-39.1592
eV
Raw total energy
-39.1592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
11.9135
Total magnetisation
3.8671
μB

Additional Information

Prototype ID

ABC5_43_spg123

Decomposition

MnNi3 MgNi2

Computed at

2023-07-14 12:25:02.945814

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: agm005803753).

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 agm005803753
data_agm005803753
_cell_length_a     3.47269
_cell_length_b     3.47270
_cell_length_c     7.67647
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       92.57507
_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
  Mg1 Mg 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.50000 0.73158 1.00000
  Ni2 Ni 0.00000 0.50000 0.26842 1.00000
  Ni3 Ni 0.50000 0.00000 0.73159 1.00000
  Ni4 Ni 0.50000 0.00000 0.26841 1.00000
  Ni5 Ni 0.50000 0.50000 0.50000 1.00000
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