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Mn2InPt3

Alexandria ALEX

Alex-ID: agm036891740 · Space group: P-3m1 (#164)

Basic Information

Formula
Mn2InPt3
Alex-ID
agm036891740
Elements
3
Sites
6
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
96.93
ų
Cell a
4.4665
Å
Cell b
4.4665
Å
Cell c
5.6105
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2InPt3
Mn
2.00 · 33.3%
In
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0363
eV/atom
Formation energy
-0.3472
eV/atom
Corrected total energy
-41.4558
eV
Raw total energy
-41.4558
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0633
eV
DOS at Fermi level
2.7071
Total magnetisation
8.4998
μB

Additional Information

Prototype ID

AB2C3_76_spg164

Decomposition

MnInPt2 Mn5InPt6

Computed at

2025-04-13 16:42:36

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: agm036891740).

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 agm036891740
data_agm036891740
_cell_length_a     4.46647
_cell_length_b     4.46647
_cell_length_c     5.61054
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       96.93123
_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 0.33333 0.82540 1.00000
  Mn2 Mn 0.33333 0.66667 0.17460 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.66667 0.33333 0.29652 1.00000
  Pt3 Pt 0.33333 0.66667 0.70348 1.00000
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