Navigation

HEAS Data Platform · Materials Science Database

MnPt2

Alexandria ALEX

Alex-ID: agm005432859 · Space group: I4_1/amd (#141)

Basic Information

Formula
MnPt2
Alex-ID
agm005432859
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
93.98
ų
Cell a
12.1261
Å
Cell b
12.1261
Å
Cell c
12.1261
Å
α angle
166.73
°
β angle
166.73
°
γ angle
18.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPt2
Mn
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1560
eV/atom
Formation energy
-0.1806
eV/atom
Corrected total energy
-43.7749
eV
Raw total energy
-43.7749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
5.9300
Total magnetisation
8.2362
μB

Additional Information

Prototype ID

AB2_62_spg141

Decomposition

MnPt2

Computed at

2023-03-21 14:47:42.364805

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: agm005432859).

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 agm005432859
data_agm005432859
_cell_length_a     12.12609
_cell_length_b     12.12609
_cell_length_c     12.12609
_cell_angle_alpha  166.72730
_cell_angle_beta   166.72730
_cell_angle_gamma  18.81289
_cell_volume       93.97537
_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 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.32517 0.82517 0.50000 1.00000
  Pt2 Pt 0.17483 0.67483 0.50000 1.00000
  Pt3 Pt 0.57517 0.57517 0.00000 1.00000
  Pt4 Pt 0.42483 0.42483 0.00000 1.00000
Get direct link