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MoPt5

Alexandria ALEX

Alex-ID: agm017120730 · Space group: Pmmn (#59)

Basic Information

Formula
MoPt5
Alex-ID
agm017120730
Elements
2
Sites
12
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
186.82
ų
Cell a
3.9477
Å
Cell b
5.6195
Å
Cell c
8.4212
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MoPt5
Mo
2.00 · 16.7%
Pt
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0033
eV/atom
Formation energy
-0.2068
eV/atom
Corrected total energy
-85.0244
eV
Raw total energy
-85.0244
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
8.2140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_34_spg2

Decomposition

MoPt4 MoPt8

Computed at

2024-11-02 02:20:19.144140

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: agm017120730).

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 agm017120730
data_agm017120730
_cell_length_a     3.94772
_cell_length_b     5.61947
_cell_length_c     8.42119
_cell_angle_alpha  89.99777
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.81675
_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 0.75000 0.62435 0.24999 1.00000
  Mo2 Mo 0.25000 0.37565 0.75001 1.00000
  Pt1 Pt 0.25000 0.38154 0.41648 1.00000
  Pt2 Pt 0.75000 0.61846 0.58352 1.00000
  Pt3 Pt 0.25000 0.87093 0.74998 1.00000
  Pt4 Pt 0.75000 0.12907 0.25002 1.00000
  Pt5 Pt 0.75000 0.12852 0.90935 1.00000
  Pt6 Pt 0.25000 0.87148 0.09065 1.00000
  Pt7 Pt 0.75000 0.12854 0.59069 1.00000
  Pt8 Pt 0.25000 0.87146 0.40931 1.00000
  Pt9 Pt 0.25000 0.38157 0.08354 1.00000
  Pt10 Pt 0.75000 0.61843 0.91646 1.00000
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