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Ni2MoPt6

Alexandria ALEX

Alex-ID: agm005671534 · Space group: C2/c (#15)

Basic Information

Formula
Ni2MoPt6
Alex-ID
agm005671534
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
270.70
ų
Cell a
5.0159
Å
Cell b
7.4523
Å
Cell c
7.4523
Å
α angle
99.66
°
β angle
96.24
°
γ angle
96.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni2MoPt6
Ni
4.00 · 22.2%
Mo
2.00 · 11.1%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1865
eV/atom
Formation energy
0.0053
eV/atom
Corrected total energy
-117.7590
eV
Raw total energy
-117.7590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
21.7659
Total magnetisation
2.2928
μB

Additional Information

Prototype ID

AB2C6_1484_spg15

Decomposition

Ni2MoPt6

Computed at

2023-07-08 21:51:40.572094

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: agm005671534).

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 agm005671534
data_agm005671534
_cell_length_a     5.01590
_cell_length_b     7.45235
_cell_length_c     7.45235
_cell_angle_alpha  99.66118
_cell_angle_beta   96.23709
_cell_angle_gamma  96.23709
_cell_volume       270.69656
_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
  Ni1 Ni 0.13538 0.39369 0.36544 1.00000
  Ni2 Ni 0.36462 0.63456 0.60631 1.00000
  Ni3 Ni 0.86462 0.60631 0.63456 1.00000
  Ni4 Ni 0.63538 0.36544 0.39369 1.00000
  Mo1 Mo 0.25000 0.89809 0.10191 1.00000
  Mo2 Mo 0.75000 0.10191 0.89809 1.00000
  Pt1 Pt 0.52740 0.36264 0.75018 1.00000
  Pt2 Pt 0.97260 0.24982 0.63736 1.00000
  Pt3 Pt 0.47260 0.63736 0.24982 1.00000
  Pt4 Pt 0.02740 0.75018 0.36264 1.00000
  Pt5 Pt 0.67719 0.90459 0.57055 1.00000
  Pt6 Pt 0.82281 0.42945 0.09541 1.00000
  Pt7 Pt 0.32281 0.09541 0.42945 1.00000
  Pt8 Pt 0.17719 0.57055 0.90459 1.00000
  Pt9 Pt 0.29766 0.24090 0.04989 1.00000
  Pt10 Pt 0.20234 0.95011 0.75910 1.00000
  Pt11 Pt 0.70234 0.75910 0.95011 1.00000
  Pt12 Pt 0.79766 0.04989 0.24090 1.00000
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