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Mn2AlPt3

Alexandria ALEX

Alex-ID: agm005707645 · Space group: Cmmm (#65)

Basic Information

Formula
Mn2AlPt3
Alex-ID
agm005707645
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
178.50
ų
Cell a
4.0882
Å
Cell b
6.4666
Å
Cell c
7.1170
Å
α angle
90.00
°
β angle
90.00
°
γ angle
71.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlPt3
Mn
4.00 · 33.3%
Al
2.00 · 16.7%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0018
eV/atom
Formation energy
-0.5964
eV/atom
Corrected total energy
-87.8540
eV
Raw total energy
-87.8540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
3.5929
Total magnetisation
17.1382
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Mn3AlPt4 AlPt

Computed at

2023-08-07 03:53:22.063728

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: agm005707645).

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 agm005707645
data_agm005707645
_cell_length_a     4.08817
_cell_length_b     6.46665
_cell_length_c     7.11698
_cell_angle_alpha  90.00004
_cell_angle_beta   90.00010
_cell_angle_gamma  71.57296
_cell_volume       178.50313
_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 0.00000 1.00000
  Mn2 Mn 0.00000 0.00000 0.50000 1.00000
  Mn3 Mn 0.33350 0.33301 0.50000 1.00000
  Mn4 Mn 0.66650 0.66699 0.50000 1.00000
  Al1 Al 0.33719 0.32562 0.00000 1.00000
  Al2 Al 0.66281 0.67438 1.00000 1.00000
  Pt1 Pt 0.83158 0.33684 0.76341 1.00000
  Pt2 Pt 0.50000 0.00000 0.24315 1.00000
  Pt3 Pt 0.16842 0.66316 0.23659 1.00000
  Pt4 Pt 0.83158 0.33684 0.23659 1.00000
  Pt5 Pt 0.16842 0.66316 0.76341 1.00000
  Pt6 Pt 0.50000 1.00000 0.75685 1.00000
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