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Mn2NiPd3

Alexandria ALEX

Alex-ID: agm005857915 · Space group: C2/c (#15)

Basic Information

Formula
Mn2NiPd3
Alex-ID
agm005857915
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
174.42
ų
Cell a
5.0705
Å
Cell b
5.1187
Å
Cell c
8.4796
Å
α angle
114.92
°
β angle
114.81
°
γ angle
66.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NiPd3
Mn
4.00 · 33.3%
Ni
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1144
eV/atom
Formation energy
-0.0913
eV/atom
Corrected total energy
-80.4989
eV
Raw total energy
-80.4989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
6.9720
Total magnetisation
18.4255
μB

Additional Information

Prototype ID

AB2C3_2540_spg2

Decomposition

MnNi3 Mn3Pd5 MnPd2

Computed at

2023-08-22 18:24:20.983876

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: agm005857915).

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 agm005857915
data_agm005857915
_cell_length_a     5.07053
_cell_length_b     5.11870
_cell_length_c     8.47959
_cell_angle_alpha  114.91664
_cell_angle_beta   114.80896
_cell_angle_gamma  66.44676
_cell_volume       174.41508
_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 0.36487 0.12146 0.25199 1.00000
  Mn2 Mn 0.63513 0.87854 0.74801 1.00000
  Mn3 Mn 0.11289 0.36947 0.74801 1.00000
  Mn4 Mn 0.88711 0.63053 0.25199 1.00000
  Ni1 Ni 0.97730 0.22730 0.95460 1.00000
  Ni2 Ni 0.02270 0.77270 0.04540 1.00000
  Pd1 Pd 0.44696 0.69642 0.39080 1.00000
  Pd2 Pd 0.55304 0.30358 0.60920 1.00000
  Pd3 Pd 0.05616 0.80562 0.60920 1.00000
  Pd4 Pd 0.94384 0.19438 0.39080 1.00000
  Pd5 Pd 0.47249 0.72249 0.94498 1.00000
  Pd6 Pd 0.52751 0.27751 0.05502 1.00000
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