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Mn4Pt3

Alexandria ALEX

Alex-ID: agm005487123 · Space group: P6/mmm (#191)

Basic Information

Formula
Mn4Pt3
Alex-ID
agm005487123
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
106.77
ų
Cell a
5.2410
Å
Cell b
5.2410
Å
Cell c
4.4883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4Pt3
Mn
4.00 · 57.1%
Pt
3.00 · 42.9%

Energy & Stability

Energy above hull
0.3543
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-54.5239
eV
Raw total energy
-54.5239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9040
Total magnetisation
12.5022
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

MnPt Mn2Pt

Computed at

2023-03-17 23:52:12.737492

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: agm005487123).

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 agm005487123
data_agm005487123
_cell_length_a     5.24096
_cell_length_b     5.24096
_cell_length_c     4.48828
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       106.76564
_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 0.00000 0.00000 0.27305 1.00000
  Mn2 Mn 0.00000 0.00000 0.72695 1.00000
  Mn3 Mn 0.66667 0.33333 0.50000 1.00000
  Mn4 Mn 0.33333 0.66667 0.50000 1.00000
  Pt1 Pt 0.00000 0.50000 0.00000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.00000 0.00000 1.00000
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