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Mn3Ni3Pt2

Alexandria ALEX

Alex-ID: agm009683121 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Mn3Ni3Pt2
Alex-ID
agm009683121
Elements
3
Sites
16
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
211.94
ų
Cell a
15.3174
Å
Cell b
3.6213
Å
Cell c
3.8208
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Ni3Pt2
Mn
6.00 · 37.5%
Ni
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0472
eV/atom
Formation energy
-0.1809
eV/atom
Corrected total energy
-116.9672
eV
Raw total energy
-116.9672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
13.2582
Total magnetisation
26.1908
μB

Additional Information

Prototype ID

A2B3C3_312_spg71

Decomposition

MnNi2Pt Mn3Ni5 MnPt

Computed at

2024-05-14 15:37:32.921538

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: agm009683121).

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 agm009683121
data_agm009683121
_cell_length_a     15.31742
_cell_length_b     3.62129
_cell_length_c     3.82083
_cell_angle_alpha  90.00011
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       211.93746
_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 0.38350 0.25007 0.25015 1.00000
  Mn2 Mn 0.88350 0.74993 0.74985 1.00000
  Mn3 Mn 0.11650 0.25007 0.25015 1.00000
  Mn4 Mn 0.61650 0.74993 0.74985 1.00000
  Mn5 Mn 0.25000 0.25011 0.75018 1.00000
  Mn6 Mn 0.75000 0.74989 0.24982 1.00000
  Ni1 Ni 0.50213 0.25000 0.74998 1.00000
  Ni2 Ni 0.00213 0.75000 0.25002 1.00000
  Ni3 Ni 0.99787 0.25000 0.74998 1.00000
  Ni4 Ni 0.49787 0.75000 0.25002 1.00000
  Ni5 Ni 0.25000 0.75013 0.25019 1.00000
  Ni6 Ni 0.75000 0.24987 0.74981 1.00000
  Pt1 Pt 0.87663 0.24992 0.24988 1.00000
  Pt2 Pt 0.37663 0.75008 0.75012 1.00000
  Pt3 Pt 0.62337 0.24992 0.24988 1.00000
  Pt4 Pt 0.12337 0.75008 0.75012 1.00000
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