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Sm2MnPt3

Alexandria ALEX

Alex-ID: agm032608139 · Space group: R-3m (#166)

Basic Information

Formula
Sm2MnPt3
Alex-ID
agm032608139
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
115.34
ų
Cell a
5.3469
Å
Cell b
5.3469
Å
Cell c
5.3469
Å
α angle
63.02
°
β angle
63.02
°
γ angle
63.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2MnPt3
Sm
2.00 · 33.3%
Mn
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0399
eV/atom
Formation energy
-0.8866
eV/atom
Corrected total energy
-42.2002
eV
Raw total energy
-42.2002
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5856
Total magnetisation
3.3154
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Sm3Pt5 Mn SmPt

Computed at

2025-04-13 16:45:01

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: agm032608139).

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 agm032608139
data_agm032608139
_cell_length_a     5.34693
_cell_length_b     5.34693
_cell_length_c     5.34693
_cell_angle_alpha  63.01828
_cell_angle_beta   63.01828
_cell_angle_gamma  63.01828
_cell_volume       115.33508
_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
  Sm1 Sm 0.37393 0.37393 0.37393 1.00000
  Sm2 Sm 0.62607 0.62607 0.62607 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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