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Mn3ZnPt4

Alexandria ALEX

Alex-ID: agm017293688 · Space group: C2/m (#12)

Basic Information

Formula
Mn3ZnPt4
Alex-ID
agm017293688
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.22
ų
Cell a
4.5737
Å
Cell b
4.5737
Å
Cell c
8.2053
Å
α angle
63.46
°
β angle
116.54
°
γ angle
126.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3ZnPt4
Mn
3.00 · 37.5%
Zn
1.00 · 12.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.4089
eV/atom
Corrected total energy
-56.4099
eV
Raw total energy
-56.4099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0059
eV
DOS at Fermi level
1.8894
Total magnetisation
12.9541
μB

Additional Information

Prototype ID

AB3C4_88_spg166

Decomposition

Mn3ZnPt4

Computed at

2025-07-01 05:26:21

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: agm017293688).

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 agm017293688
data_agm017293688
_cell_length_a     4.57370
_cell_length_b     4.57370
_cell_length_c     8.20532
_cell_angle_alpha  63.45891
_cell_angle_beta   116.54109
_cell_angle_gamma  126.67552
_cell_volume       119.22043
_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 0.99787 0.00213 0.25419 1.00000
  Mn2 Mn 0.00213 0.99787 0.74581 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.24692 0.75308 0.12280 1.00000
  Pt2 Pt 0.25376 0.74624 0.62784 1.00000
  Pt3 Pt 0.75308 0.24692 0.87720 1.00000
  Pt4 Pt 0.74624 0.25376 0.37216 1.00000
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