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Mn3Pt5

Alexandria ALEX

Alex-ID: agm007902090 · Space group: I-4m2 (#119)

Basic Information

Formula
Mn3Pt5
Alex-ID
agm007902090
Elements
2
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
120.88
ų
Cell a
8.4651
Å
Cell b
8.4651
Å
Cell c
8.4651
Å
α angle
153.47
°
β angle
153.47
°
γ angle
37.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pt5
Mn
3.00 · 37.5%
Pt
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0235
eV/atom
Formation energy
-0.3148
eV/atom
Corrected total energy
-60.4673
eV
Raw total energy
-60.4673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0072
eV
DOS at Fermi level
6.7502
Total magnetisation
12.4037
μB

Additional Information

Prototype ID

A3B5_14_spg119

Decomposition

Mn3Pt5

Computed at

2024-03-17 12:58:23.676686

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: agm007902090).

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 agm007902090
data_agm007902090
_cell_length_a     8.46509
_cell_length_b     8.46509
_cell_length_c     8.46509
_cell_angle_alpha  153.46512
_cell_angle_beta   153.46512
_cell_angle_gamma  37.87751
_cell_volume       120.87519
_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 0.37146 0.87146 0.50000 1.00000
  Mn2 Mn 0.12854 0.62854 0.50000 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.87640 0.37640 0.50000 1.00000
  Pt2 Pt 0.24871 0.24871 0.00000 1.00000
  Pt3 Pt 0.62360 0.12360 0.50000 1.00000
  Pt4 Pt 0.00000 0.00000 0.00000 1.00000
  Pt5 Pt 0.75129 0.75129 0.00000 1.00000
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