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Ni8Mo3Pd2

Alexandria ALEX

Alex-ID: agm003358293 · Space group: R-3m (#166)

Basic Information

Formula
Ni8Mo3Pd2
Alex-ID
agm003358293
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
172.49
ų
Cell a
4.6313
Å
Cell b
4.6313
Å
Cell c
9.6633
Å
α angle
76.14
°
β angle
76.14
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8Mo3Pd2
Ni
8.00 · 61.5%
Mo
3.00 · 23.1%
Pd
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2941
eV/atom
Formation energy
0.2000
eV/atom
Corrected total energy
-86.5500
eV
Raw total energy
-86.5500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
17.8178
Total magnetisation
0.1619
μB

Additional Information

Prototype ID

A2B3C8_139_spg166

Decomposition

Ni3Mo MoPd8 MoPd2

Computed at

2022-02-03 09:01:12.395582

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: agm003358293).

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 agm003358293
data_agm003358293
_cell_length_a     4.63129
_cell_length_b     4.63129
_cell_length_c     9.66326
_cell_angle_alpha  76.13506
_cell_angle_beta   76.13506
_cell_angle_gamma  60.00000
_cell_volume       172.48902
_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 0.72821 0.72821 0.81538 1.00000
  Ni2 Ni 0.27179 0.27179 0.18462 1.00000
  Ni3 Ni 0.22898 0.72944 0.31214 1.00000
  Ni4 Ni 0.72944 0.22898 0.31214 1.00000
  Ni5 Ni 0.72944 0.72944 0.31214 1.00000
  Ni6 Ni 0.27056 0.77102 0.68786 1.00000
  Ni7 Ni 0.77102 0.27056 0.68786 1.00000
  Ni8 Ni 0.27056 0.27056 0.68786 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.81575 0.81575 0.55275 1.00000
  Mo3 Mo 0.18425 0.18425 0.44725 1.00000
  Pd1 Pd 0.64070 0.64070 0.07790 1.00000
  Pd2 Pd 0.35930 0.35930 0.92210 1.00000
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