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Pm2MnPt3

Alexandria ALEX

Alex-ID: agm039070714 · Space group: R-3m (#166)

Basic Information

Formula
Pm2MnPt3
Alex-ID
agm039070714
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
116.28
ų
Cell a
5.3613
Å
Cell b
5.3613
Å
Cell c
5.3613
Å
α angle
63.02
°
β angle
63.02
°
γ angle
63.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2MnPt3
Pm
2.00 · 33.3%
Mn
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
-0.8738
eV/atom
Corrected total energy
-42.1778
eV
Raw total energy
-42.1778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4805
Total magnetisation
3.3067
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Pm3Pt5 Mn PmPt

Computed at

2025-04-13 16:44:25

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: agm039070714).

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 agm039070714
data_agm039070714
_cell_length_a     5.36129
_cell_length_b     5.36129
_cell_length_c     5.36129
_cell_angle_alpha  63.02233
_cell_angle_beta   63.02233
_cell_angle_gamma  63.02233
_cell_volume       116.27648
_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
  Pm1 Pm 0.37412 0.37412 0.37412 1.00000
  Pm2 Pm 0.62588 0.62588 0.62588 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.00000 0.50000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
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