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MnZn3Pt

Alexandria ALEX

Alex-ID: agm005890547 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MnZn3Pt
Alex-ID
agm005890547
Elements
3
Sites
20
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
298.76
ų
Cell a
2.8463
Å
Cell b
12.8673
Å
Cell c
14.1035
Å
α angle
66.26
°
β angle
107.51
°
γ angle
140.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZn3Pt
Mn
4.00 · 20.0%
Zn
12.00 · 60.0%
Pt
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1577
eV/atom
Formation energy
-0.1494
eV/atom
Corrected total energy
-79.3565
eV
Raw total energy
-79.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
10.2410
Total magnetisation
15.4353
μB

Additional Information

Prototype ID

ABC3_8258_spg12

Decomposition

Zn3Pt Mn

Computed at

2023-07-07 20:02:24.480023

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: agm005890547).

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 agm005890547
data_agm005890547
_cell_length_a     2.84631
_cell_length_b     12.86725
_cell_length_c     14.10351
_cell_angle_alpha  66.26211
_cell_angle_beta   107.50990
_cell_angle_gamma  140.80423
_cell_volume       298.75961
_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 0.12882 0.92557 0.09323 1.00000
  Mn2 Mn 0.87145 0.57447 0.40672 1.00000
  Mn3 Mn 0.87118 0.07443 0.90677 1.00000
  Mn4 Mn 0.12855 0.42553 0.59328 1.00000
  Zn1 Zn 0.18336 0.35340 0.79692 1.00000
  Zn2 Zn 0.81590 0.14649 0.70315 1.00000
  Zn3 Zn 0.81664 0.64660 0.20308 1.00000
  Zn4 Zn 0.18410 0.85351 0.29685 1.00000
  Zn5 Zn 0.50165 0.86718 0.81112 1.00000
  Zn6 Zn 0.49813 0.63280 0.68897 1.00000
  Zn7 Zn 0.51150 0.45914 0.10338 1.00000
  Zn8 Zn 0.48872 0.04087 0.39660 1.00000
  Zn9 Zn 0.49835 0.13282 0.18888 1.00000
  Zn10 Zn 0.50187 0.36720 0.31103 1.00000
  Zn11 Zn 0.48850 0.54086 0.89662 1.00000
  Zn12 Zn 0.51128 0.95913 0.60340 1.00000
  Pt1 Pt 0.17451 0.76117 0.50714 1.00000
  Pt2 Pt 0.82544 0.73879 0.99287 1.00000
  Pt3 Pt 0.82549 0.23883 0.49286 1.00000
  Pt4 Pt 0.17455 0.26121 0.00713 1.00000
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