Navigation

HEAS Data Platform · Materials Science Database

MnZn2Pt3

Alexandria ALEX

Alex-ID: agm031978806 · Space group: C2/m (#12)

Basic Information

Formula
MnZn2Pt3
Alex-ID
agm031978806
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.61
ų
Cell a
4.5745
Å
Cell b
4.5745
Å
Cell c
10.7916
Å
α angle
79.85
°
β angle
100.15
°
γ angle
127.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn2Pt3
Mn
2.00 · 16.7%
Zn
4.00 · 33.3%
Pt
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-0.4994
eV/atom
Corrected total energy
-65.9734
eV
Raw total energy
-65.9734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
4.0052
Total magnetisation
8.5386
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

MnZn3Pt4 MnZnPt2

Computed at

2025-02-25 00:36:52

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: agm031978806).

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 agm031978806
data_agm031978806
_cell_length_a     4.57447
_cell_length_b     4.57447
_cell_length_c     10.79157
_cell_angle_alpha  79.85393
_cell_angle_beta   100.14607
_cell_angle_gamma  127.09138
_cell_volume       176.61128
_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 0.33302 0.66698 0.33331 1.00000
  Mn2 Mn 0.66698 0.33302 0.66669 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.33322 0.66678 0.83265 1.00000
  Zn3 Zn 0.66678 0.33322 0.16735 1.00000
  Zn4 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.33403 0.66597 0.58350 1.00000
  Pt2 Pt 0.66753 0.33247 0.91677 1.00000
  Pt3 Pt 0.99914 0.00086 0.24889 1.00000
  Pt4 Pt 0.00086 0.99914 0.75111 1.00000
  Pt5 Pt 0.33247 0.66753 0.08323 1.00000
  Pt6 Pt 0.66597 0.33403 0.41650 1.00000
Get direct link