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Si3Mo3Pt2

Alexandria ALEX

Alex-ID: agm009669685 · Space group: Cmcm (#63)

Basic Information

Formula
Si3Mo3Pt2
Alex-ID
agm009669685
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
238.70
ų
Cell a
5.8250
Å
Cell b
5.8250
Å
Cell c
12.8712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
146.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Mo3Pt2
Si
6.00 · 37.5%
Mo
6.00 · 37.5%
Pt
4.00 · 25.0%

Energy & Stability

Energy above hull
0.1462
eV/atom
Formation energy
-0.3809
eV/atom
Corrected total energy
-127.9716
eV
Raw total energy
-127.9716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0125
eV
DOS at Fermi level
7.5730
Total magnetisation
0.9372
μB

Additional Information

Prototype ID

A2B3C3_183_spg63

Decomposition

Si3MoPt2 Si3Mo5 SiPt2

Computed at

2024-04-06 15:05:21

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: agm009669685).

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 agm009669685
data_agm009669685
_cell_length_a     5.82500
_cell_length_b     5.82500
_cell_length_c     12.87120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  146.86779
_cell_volume       238.70366
_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
  Si1 Si 0.39679 0.60321 0.96872 1.00000
  Si2 Si 0.60321 0.39679 0.46872 1.00000
  Si3 Si 0.39679 0.60321 0.53128 1.00000
  Si4 Si 0.60321 0.39679 0.03128 1.00000
  Si5 Si 0.63397 0.36603 0.75000 1.00000
  Si6 Si 0.36603 0.63397 0.25000 1.00000
  Mo1 Mo 0.02935 0.97065 0.87703 1.00000
  Mo2 Mo 0.97065 0.02935 0.37703 1.00000
  Mo3 Mo 0.02935 0.97065 0.62297 1.00000
  Mo4 Mo 0.97065 0.02935 0.12297 1.00000
  Mo5 Mo 0.39240 0.60760 0.75000 1.00000
  Mo6 Mo 0.60760 0.39240 0.25000 1.00000
  Pt1 Pt 0.24022 0.75978 0.39837 1.00000
  Pt2 Pt 0.75978 0.24022 0.89837 1.00000
  Pt3 Pt 0.24022 0.75978 0.10163 1.00000
  Pt4 Pt 0.75978 0.24022 0.60163 1.00000
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