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Ni8Mo2Pt

Alexandria ALEX

Alex-ID: agm005951900 · Space group: C2/m (#12)

Basic Information

Formula
Ni8Mo2Pt
Alex-ID
agm005951900
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.83
ų
Cell a
3.6728
Å
Cell b
5.6848
Å
Cell c
6.8588
Å
α angle
103.56
°
β angle
105.53
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8Mo2Pt
Ni
8.00 · 72.7%
Mo
2.00 · 18.2%
Pt
1.00 · 9.1%

Energy & Stability

Energy above hull
0.0303
eV/atom
Formation energy
-0.0755
eV/atom
Corrected total energy
-74.8521
eV
Raw total energy
-74.8521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0460
eV
DOS at Fermi level
11.3467
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_739_spg12

Decomposition

Ni4Mo NiMoPt2 Ni

Computed at

2023-09-27 22:07:09

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: agm005951900).

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 agm005951900
data_agm005951900
_cell_length_a     3.67275
_cell_length_b     5.68481
_cell_length_c     6.85876
_cell_angle_alpha  103.55977
_cell_angle_beta   105.52992
_cell_angle_gamma  90.00000
_cell_volume       133.82763
_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 0.40908 0.53969 0.81816 1.00000
  Ni2 Ni 0.68397 0.90874 0.36794 1.00000
  Ni3 Ni 0.77109 0.36450 0.54218 1.00000
  Ni4 Ni 0.04784 0.72639 0.09569 1.00000
  Ni5 Ni 0.22891 0.63550 0.45782 1.00000
  Ni6 Ni 0.31603 0.09126 0.63206 1.00000
  Ni7 Ni 0.59092 0.46031 0.18184 1.00000
  Ni8 Ni 0.95216 0.27361 0.90431 1.00000
  Mo1 Mo 0.85782 0.80479 0.71563 1.00000
  Mo2 Mo 0.14218 0.19521 0.28437 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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