Navigation

HEAS Data Platform · Materials Science Database

Ni4Mo2Pt

Alexandria ALEX

Alex-ID: agm003445552 · Space group: C2/m (#12)

Basic Information

Formula
Ni4Mo2Pt
Alex-ID
agm003445552
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.04
ų
Cell a
6.2240
Å
Cell b
6.2241
Å
Cell c
4.8760
Å
α angle
127.74
°
β angle
127.74
°
γ angle
90.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4Mo2Pt
Ni
4.00 · 57.1%
Mo
2.00 · 28.6%
Pt
1.00 · 14.3%

Energy & Stability

Energy above hull
0.3513
eV/atom
Formation energy
0.1951
eV/atom
Corrected total energy
-49.5204
eV
Raw total energy
-49.5204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
7.5302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1148_spg71

Decomposition

NiMoPt Ni3Mo

Computed at

2022-02-18 06:48:30.307413

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: agm003445552).

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 agm003445552
data_agm003445552
_cell_length_a     6.22405
_cell_length_b     6.22410
_cell_length_c     4.87597
_cell_angle_alpha  127.74449
_cell_angle_beta   127.74377
_cell_angle_gamma  90.20690
_cell_volume       94.04009
_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 0.69259 0.30740 0.99998 1.00000
  Ni2 Ni 0.30741 0.69260 0.00000 1.00000
  Ni3 Ni 0.32587 0.32587 0.03471 1.00000
  Ni4 Ni 0.67413 0.67413 0.96531 1.00000
  Mo1 Mo 0.76727 0.23273 0.49999 1.00000
  Mo2 Mo 0.23272 0.76727 0.49999 1.00000
  Pt1 Pt 0.00001 0.00000 0.00001 1.00000
Get direct link