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MnPt2

Alexandria ALEX

Alex-ID: agm005509461 · Space group: P6_3/mmc (#194)

Basic Information

Formula
MnPt2
Alex-ID
agm005509461
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
204.44
ų
Cell a
5.2856
Å
Cell b
5.2856
Å
Cell c
8.4499
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnPt2
Mn
4.00 · 33.3%
Pt
8.00 · 66.7%

Energy & Stability

Energy above hull
0.3256
eV/atom
Formation energy
-0.0110
eV/atom
Corrected total energy
-85.5148
eV
Raw total energy
-85.5148
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0710
Total magnetisation
18.0559
μB

Additional Information

Prototype ID

AB2_79_spg194

Decomposition

MnPt2

Computed at

2023-04-19 19:33:56

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: agm005509461).

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 agm005509461
data_agm005509461
_cell_length_a     5.28557
_cell_length_b     5.28557
_cell_length_c     8.44986
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  60.00000
_cell_volume       204.43889
_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 0.66667 0.66667 0.06600 1.00000
  Mn2 Mn 0.66667 0.66667 0.43400 1.00000
  Mn3 Mn 0.33333 0.33333 0.56600 1.00000
  Mn4 Mn 0.33333 0.33333 0.93400 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.82944 0.34111 0.75000 1.00000
  Pt4 Pt 0.34111 0.82944 0.75000 1.00000
  Pt5 Pt 0.17056 0.17056 0.25000 1.00000
  Pt6 Pt 0.82944 0.82944 0.75000 1.00000
  Pt7 Pt 0.65889 0.17056 0.25000 1.00000
  Pt8 Pt 0.17056 0.65889 0.25000 1.00000
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