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SmMn2Pt3

Alexandria ALEX

Alex-ID: agm042432006 · Space group: Cmmm (#65)

Basic Information

Formula
SmMn2Pt3
Alex-ID
agm042432006
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
108.76
ų
Cell a
5.3625
Å
Cell b
5.3625
Å
Cell c
4.3874
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmMn2Pt3
Sm
1.00 · 16.7%
Mn
2.00 · 33.3%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-0.5869
eV/atom
Corrected total energy
-44.8479
eV
Raw total energy
-44.8479
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
5.6479
Total magnetisation
7.5421
μB

Additional Information

Prototype ID

AB2C3_495_spg1

Decomposition

Mn3Pt Mn2Pt Sm15Pt32

Computed at

2024-09-13 13:41:15.770562

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: agm042432006).

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 agm042432006
data_agm042432006
_cell_length_a     5.36248
_cell_length_b     5.36248
_cell_length_c     4.38740
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.45016
_cell_volume       108.76296
_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 0.50000 0.50000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.50000 1.00000
  Mn2 Mn 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.17963 0.82037 0.00000 1.00000
  Pt2 Pt 0.82037 0.17963 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
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