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MoPt7

Alexandria ALEX

Alex-ID: agm069436724 · Space group: C2/m (#12)

Basic Information

Formula
MoPt7
Alex-ID
agm069436724
Elements
2
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
124.71
ų
Cell a
4.8708
Å
Cell b
4.8708
Å
Cell c
7.9719
Å
α angle
65.70
°
β angle
65.70
°
γ angle
47.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPt7
Mo
1.00 · 12.5%
Pt
7.00 · 87.5%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
-0.1615
eV/atom
Corrected total energy
-54.7393
eV
Raw total energy
-54.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0244
eV
DOS at Fermi level
8.2452
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7_73_spg12

Decomposition

MoPt4 MoPt8

Computed at

2024-09-04 23:20:38.859746

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: agm069436724).

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 agm069436724
data_agm069436724
_cell_length_a     4.87076
_cell_length_b     4.87076
_cell_length_c     7.97186
_cell_angle_alpha  65.69646
_cell_angle_beta   65.69646
_cell_angle_gamma  47.58947
_cell_volume       124.71469
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.74804 0.74804 0.37159 1.00000
  Pt3 Pt 0.49646 0.49646 0.24220 1.00000
  Pt4 Pt 0.74816 0.74816 0.87898 1.00000
  Pt5 Pt 0.50354 0.50354 0.75780 1.00000
  Pt6 Pt 0.25196 0.25196 0.62841 1.00000
  Pt7 Pt 0.25184 0.25184 0.12102 1.00000
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