Navigation

HEAS Data Platform · Materials Science Database

Mn2Pt

Alexandria ALEX

Alex-ID: agm014695331 · Space group: Cmcm (#63)

Basic Information

Formula
Mn2Pt
Alex-ID
agm014695331
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
82.94
ų
Cell a
6.0879
Å
Cell b
6.0879
Å
Cell c
3.8428
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pt
Mn
4.00 · 66.7%
Pt
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-50.3293
eV
Raw total energy
-50.3293
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0131
eV
DOS at Fermi level
4.9356
Total magnetisation
1.0732
μB

Additional Information

Prototype ID

AB2_867_spg12

Decomposition

Mn2Pt

Computed at

2025-04-13 23:23:08

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: agm014695331).

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 agm014695331
data_agm014695331
_cell_length_a     6.08791
_cell_length_b     6.08791
_cell_length_c     3.84280
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.38636
_cell_volume       82.93609
_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 0.90695 0.09305 0.75000 1.00000
  Mn2 Mn 0.09305 0.90695 0.25000 1.00000
  Mn3 Mn 0.74937 0.25063 0.25000 1.00000
  Mn4 Mn 0.25063 0.74937 0.75000 1.00000
  Pt1 Pt 0.41217 0.58783 0.25000 1.00000
  Pt2 Pt 0.58783 0.41217 0.75000 1.00000
Get direct link