Navigation

HEAS Data Platform · Materials Science Database

Mn(NiPd3)2

Alexandria ALEX

Alex-ID: agm017492220 · Space group: Fmmm (#69)

Basic Information

Formula
Mn(NiPd3)2
Alex-ID
agm017492220
Elements
3
Sites
9
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
128.96
ų
Cell a
8.1337
Å
Cell b
6.1797
Å
Cell c
5.9650
Å
α angle
84.07
°
β angle
49.09
°
γ angle
46.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(NiPd3)2
Mn
1.00 · 11.1%
Ni
2.00 · 22.2%
Pd
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0191
eV/atom
Formation energy
-0.0891
eV/atom
Corrected total energy
-52.6959
eV
Raw total energy
-52.6959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0091
eV
DOS at Fermi level
10.5213
Total magnetisation
6.8676
μB

Additional Information

Prototype ID

AB2C6_330_spg2

Decomposition

MnPd11 MnPd5 Ni

Computed at

2024-11-10 10:20:06.844940

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: agm017492220).

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 agm017492220
data_agm017492220
_cell_length_a     8.13374
_cell_length_b     6.17967
_cell_length_c     5.96495
_cell_angle_alpha  84.07410
_cell_angle_beta   49.08639
_cell_angle_gamma  46.83951
_cell_volume       128.96062
_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
  Mn1 Mn 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.83157 0.83157 0.16843 1.00000
  Ni2 Ni 0.16843 0.16843 0.83157 1.00000
  Pd1 Pd 0.49091 0.17464 0.82536 1.00000
  Pd2 Pd 0.82536 0.50909 0.49091 1.00000
  Pd3 Pd 0.17464 0.49091 0.50909 1.00000
  Pd4 Pd 0.84109 0.15891 0.84109 1.00000
  Pd5 Pd 0.15891 0.84109 0.15891 1.00000
  Pd6 Pd 0.50909 0.82536 0.17464 1.00000
Get direct link