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Mn2Ni2Pt3

Alexandria ALEX

Alex-ID: agm009189735 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Ni2Pt3
Alex-ID
agm009189735
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.94
ų
Cell a
4.7218
Å
Cell b
4.7218
Å
Cell c
5.9460
Å
α angle
83.77
°
β angle
83.77
°
γ angle
47.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni2Pt3
Mn
2.00 · 28.6%
Ni
2.00 · 28.6%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1205
eV/atom
Formation energy
-0.1626
eV/atom
Corrected total energy
-49.3095
eV
Raw total energy
-49.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.1373
Total magnetisation
8.5391
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

MnNiPt2 Mn2NiPt3 MnNi2Pt

Computed at

2024-05-14 15:09:54.605787

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: agm009189735).

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 agm009189735
data_agm009189735
_cell_length_a     4.72181
_cell_length_b     4.72181
_cell_length_c     5.94605
_cell_angle_alpha  83.77400
_cell_angle_beta   83.77400
_cell_angle_gamma  47.42693
_cell_volume       96.93919
_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 0.57823 0.57823 0.29069 1.00000
  Mn2 Mn 0.42177 0.42177 0.70931 1.00000
  Ni1 Ni 0.13406 0.13406 0.56876 1.00000
  Ni2 Ni 0.86594 0.86594 0.43124 1.00000
  Pt1 Pt 0.28536 0.28536 0.16766 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.71464 0.71464 0.83234 1.00000
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