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Ni7(MoPt)2

Alexandria ALEX

Alex-ID: agm005569743 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Ni7(MoPt)2
Alex-ID
agm005569743
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
143.07
ų
Cell a
4.4449
Å
Cell b
6.2554
Å
Cell c
6.2554
Å
α angle
82.52
°
β angle
114.82
°
γ angle
114.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni7(MoPt)2
Ni
7.00 · 63.6%
Mo
2.00 · 18.2%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2169
eV/atom
Formation energy
0.0805
eV/atom
Corrected total energy
-73.4402
eV
Raw total energy
-73.4402
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
11.6125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_236_spg12

Decomposition

Ni4Mo NiMoPt2 Ni

Computed at

2023-06-04 20:31:11.053153

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: agm005569743).

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 agm005569743
data_agm005569743
_cell_length_a     4.44493
_cell_length_b     6.25536
_cell_length_c     6.25536
_cell_angle_alpha  82.51578
_cell_angle_beta   114.81621
_cell_angle_gamma  114.81622
_cell_volume       143.06727
_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 0.68748 0.93420 0.40960 1.00000
  Ni2 Ni 0.68748 0.40960 0.93420 1.00000
  Ni3 Ni 0.86845 0.58996 0.58996 1.00000
  Ni4 Ni 0.50000 0.00000 0.00000 1.00000
  Ni5 Ni 0.13155 0.41004 0.41004 1.00000
  Ni6 Ni 0.31252 0.59040 0.06580 1.00000
  Ni7 Ni 0.31252 0.06580 0.59040 1.00000
  Mo1 Mo 0.54673 0.74023 0.74023 1.00000
  Mo2 Mo 0.45327 0.25977 0.25977 1.00000
  Pt1 Pt 0.00000 0.20419 0.79581 1.00000
  Pt2 Pt 1.00000 0.79581 0.20419 1.00000
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