Navigation

HEAS Data Platform · Materials Science Database

Ni6MoPt2

Alexandria ALEX

Alex-ID: agm005671525 · Space group: C2/c (#15)

Basic Information

Formula
Ni6MoPt2
Alex-ID
agm005671525
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
228.77
ų
Cell a
5.7481
Å
Cell b
8.7357
Å
Cell c
5.7481
Å
α angle
65.27
°
β angle
93.08
°
γ angle
65.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni6MoPt2
Ni
12.00 · 66.7%
Mo
2.00 · 11.1%
Pt
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0950
eV/atom
Formation energy
-0.0258
eV/atom
Corrected total energy
-115.8847
eV
Raw total energy
-115.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
26.2873
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

AB2C6_1748_spg15

Decomposition

NiMoPt2 Ni

Computed at

2023-07-08 22:33:55.218026

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: agm005671525).

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 agm005671525
data_agm005671525
_cell_length_a     5.74814
_cell_length_b     8.73574
_cell_length_c     5.74814
_cell_angle_alpha  65.26598
_cell_angle_beta   93.08075
_cell_angle_gamma  65.26596
_cell_volume       228.76612
_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 0.24325 0.42787 0.52066 1.00000
  Ni2 Ni 0.47934 0.07213 0.75675 1.00000
  Ni3 Ni 0.75675 0.57213 0.47934 1.00000
  Ni4 Ni 0.52066 0.92787 0.24325 1.00000
  Ni5 Ni 0.14408 0.07263 0.41474 1.00000
  Ni6 Ni 0.58526 0.42737 0.85592 1.00000
  Ni7 Ni 0.85592 0.92737 0.58526 1.00000
  Ni8 Ni 0.41474 0.57263 0.14408 1.00000
  Ni9 Ni 0.18292 0.92979 0.91050 1.00000
  Ni10 Ni 0.08950 0.57021 0.81708 1.00000
  Ni11 Ni 0.81708 0.07021 0.08950 1.00000
  Ni12 Ni 0.91050 0.42979 0.18292 1.00000
  Mo1 Mo 0.90878 0.75000 0.09122 1.00000
  Mo2 Mo 0.09122 0.25000 0.90878 1.00000
  Pt1 Pt 0.23798 0.74830 0.42175 1.00000
  Pt2 Pt 0.57825 0.75170 0.76202 1.00000
  Pt3 Pt 0.76202 0.25170 0.57825 1.00000
  Pt4 Pt 0.42175 0.24830 0.23798 1.00000
Get direct link