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Ni4MoPd2

Alexandria ALEX

Alex-ID: agm006042298 · Space group: P1 (#1)

Basic Information

Formula
Ni4MoPd2
Alex-ID
agm006042298
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.58
ų
Cell a
5.2796
Å
Cell b
5.8489
Å
Cell c
6.9301
Å
α angle
114.76
°
β angle
100.77
°
γ angle
102.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni4MoPd2
Ni
8.00 · 57.1%
Mo
2.00 · 14.3%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.0140
eV/atom
Corrected total energy
-88.9000
eV
Raw total energy
-88.9000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0223
eV
DOS at Fermi level
16.8096
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_946_spg1

Decomposition

Ni4Mo MoPd8 Ni

Computed at

2023-10-14 07:34:50

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: agm006042298).

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 agm006042298
data_agm006042298
_cell_length_a     5.27959
_cell_length_b     5.84893
_cell_length_c     6.93014
_cell_angle_alpha  114.75993
_cell_angle_beta   100.77005
_cell_angle_gamma  102.97227
_cell_volume       179.57652
_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 0.92900 0.71482 0.54848 1.00000
  Ni2 Ni 0.33667 0.11798 0.82326 1.00000
  Ni3 Ni 0.98553 0.27853 0.24332 1.00000
  Ni4 Ni 0.18758 0.96429 0.38452 1.00000
  Ni5 Ni 0.83638 0.11142 0.83112 1.00000
  Ni6 Ni 0.25840 0.55752 0.10582 1.00000
  Ni7 Ni 0.77769 0.54795 0.10041 1.00000
  Ni8 Ni 0.54948 0.83748 0.95729 1.00000
  Mo1 Mo 0.40279 0.71234 0.54024 1.00000
  Mo2 Mo 0.05175 0.84794 0.97411 1.00000
  Pd1 Pd 0.69739 0.96242 0.38068 1.00000
  Pd2 Pd 0.62505 0.41166 0.68416 1.00000
  Pd3 Pd 0.12386 0.40589 0.67834 1.00000
  Pd4 Pd 0.48845 0.27976 0.24823 1.00000
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