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Mn7Pt6

Alexandria ALEX

Alex-ID: agm005515280 · Space group: R-3m (#166)

Basic Information

Formula
Mn7Pt6
Alex-ID
agm005515280
Elements
2
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
177.68
ų
Cell a
9.1762
Å
Cell b
9.1762
Å
Cell c
9.1762
Å
α angle
30.62
°
β angle
30.62
°
γ angle
30.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7Pt6
Mn
7.00 · 53.8%
Pt
6.00 · 46.2%

Energy & Stability

Energy above hull
0.2367
eV/atom
Formation energy
-0.0746
eV/atom
Corrected total energy
-101.6849
eV
Raw total energy
-101.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.1566
Total magnetisation
11.5207
μB

Additional Information

Prototype ID

A6B7_0_spg166

Decomposition

MnPt Mn2Pt

Computed at

2023-05-30 21:01:24

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: agm005515280).

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 agm005515280
data_agm005515280
_cell_length_a     9.17622
_cell_length_b     9.17622
_cell_length_c     9.17622
_cell_angle_alpha  30.61648
_cell_angle_beta   30.61648
_cell_angle_gamma  30.61648
_cell_volume       177.68343
_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 0.91289 0.40864 0.40864 1.00000
  Mn2 Mn 0.40864 0.40864 0.91289 1.00000
  Mn3 Mn 0.40864 0.91289 0.40864 1.00000
  Mn4 Mn 0.08711 0.59136 0.59136 1.00000
  Mn5 Mn 0.59136 0.08711 0.59136 1.00000
  Mn6 Mn 0.59136 0.59136 0.08711 1.00000
  Mn7 Mn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.95052 0.95052 0.95052 1.00000
  Pt2 Pt 0.04948 0.04948 0.04948 1.00000
  Pt3 Pt 0.84522 0.84522 0.84522 1.00000
  Pt4 Pt 0.15478 0.15478 0.15478 1.00000
  Pt5 Pt 0.66383 0.66383 0.66383 1.00000
  Pt6 Pt 0.33617 0.33617 0.33617 1.00000
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