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Mn2Ni3Pt4

Alexandria ALEX

Alex-ID: agm005629892 · Space group: C2/m (#12)

Basic Information

Formula
Mn2Ni3Pt4
Alex-ID
agm005629892
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
123.31
ų
Cell a
3.8545
Å
Cell b
4.5925
Å
Cell c
8.0144
Å
α angle
74.79
°
β angle
90.03
°
γ angle
65.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Ni3Pt4
Mn
2.00 · 22.2%
Ni
3.00 · 33.3%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0544
eV/atom
Formation energy
-0.2078
eV/atom
Corrected total energy
-61.9134
eV
Raw total energy
-61.9134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
12.8525
Total magnetisation
8.7589
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

MnNiPt2 Ni

Computed at

2023-06-27 10:53:16.668440

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: agm005629892).

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 agm005629892
data_agm005629892
_cell_length_a     3.85452
_cell_length_b     4.59247
_cell_length_c     8.01443
_cell_angle_alpha  74.78837
_cell_angle_beta   90.02687
_cell_angle_gamma  65.22473
_cell_volume       123.30746
_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 0.32940 0.34144 0.77420 1.00000
  Mn2 Mn 0.67060 0.65856 0.22580 1.00000
  Ni1 Ni 0.33792 0.32435 0.45302 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  Ni3 Ni 0.66208 0.67565 0.54698 1.00000
  Pt1 Pt 0.66505 0.67022 0.88823 1.00000
  Pt2 Pt 0.00843 0.98289 0.33617 1.00000
  Pt3 Pt 0.99157 0.01711 0.66383 1.00000
  Pt4 Pt 0.33495 0.32978 0.11177 1.00000
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