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MgMn3Ni2

Alexandria ALEX

Alex-ID: agm006212751 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
MgMn3Ni2
Alex-ID
agm006212751
Elements
3
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
295.99
ų
Cell a
7.4805
Å
Cell b
7.4805
Å
Cell c
7.4805
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgMn3Ni2
Ni
8.00 · 33.3%
Mg
4.00 · 16.7%
Mn
12.00 · 50.0%

Energy & Stability

Energy above hull
0.5178
eV/atom
Formation energy
0.4026
eV/atom
Corrected total energy
-153.0219
eV
Raw total energy
-153.0219
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4456
Total magnetisation
4.0870
μB

Additional Information

Prototype ID

AB2C3_5146_spg12

Decomposition

Mg2MnNi3 Mn3Ni5 Mn

Computed at

2023-11-16 11:04:15.261152

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: agm006212751).

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 agm006212751
data_agm006212751
_cell_length_a     7.48048
_cell_length_b     7.48048
_cell_length_c     7.48048
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       295.98720
_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
  Ni1 Ni 0.78629 0.64113 0.78629 1.00000
  Ni2 Ni 0.78629 0.28629 0.14113 1.00000
  Ni3 Ni 0.78629 0.28629 0.78629 1.00000
  Ni4 Ni 0.14113 0.28629 0.78629 1.00000
  Ni5 Ni 0.21371 0.71371 0.85887 1.00000
  Ni6 Ni 0.21371 0.35887 0.21371 1.00000
  Ni7 Ni 0.21371 0.71371 0.21371 1.00000
  Ni8 Ni 0.85887 0.71371 0.21371 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.00000 0.50000 0.50000 1.00000
  Mg3 Mg 0.00000 0.50000 0.00000 1.00000
  Mg4 Mg 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.21632 0.71632 0.53368 1.00000
  Mn2 Mn 0.53368 0.03368 0.21632 1.00000
  Mn3 Mn 0.53368 0.71632 0.53368 1.00000
  Mn4 Mn 0.21632 0.03368 0.21632 1.00000
  Mn5 Mn 0.53368 0.71632 0.21632 1.00000
  Mn6 Mn 0.21632 0.03368 0.53368 1.00000
  Mn7 Mn 0.78368 0.96632 0.78368 1.00000
  Mn8 Mn 0.46632 0.28368 0.46632 1.00000
  Mn9 Mn 0.46632 0.96632 0.78368 1.00000
  Mn10 Mn 0.78368 0.28368 0.46632 1.00000
  Mn11 Mn 0.46632 0.28368 0.78368 1.00000
  Mn12 Mn 0.78368 0.96632 0.46632 1.00000
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