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Mn2NbPd3

Alexandria ALEX

Alex-ID: agm040539085 · Space group: C2/m (#12)

Basic Information

Formula
Mn2NbPd3
Alex-ID
agm040539085
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.70
ų
Cell a
4.8184
Å
Cell b
4.8184
Å
Cell c
11.0921
Å
α angle
74.30
°
β angle
105.70
°
γ angle
131.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2NbPd3
Mn
4.00 · 33.3%
Nb
2.00 · 16.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2095
eV/atom
Corrected total energy
-90.4892
eV
Raw total energy
-90.4892
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.6716
Total magnetisation
13.8380
μB

Additional Information

Prototype ID

AB2C3_2588_spg12

Decomposition

Mn2Nb MnNbPd6 Mn

Computed at

2025-04-14 03:36:15

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: agm040539085).

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 agm040539085
data_agm040539085
_cell_length_a     4.81841
_cell_length_b     4.81841
_cell_length_c     11.09215
_cell_angle_alpha  74.30377
_cell_angle_beta   105.69623
_cell_angle_gamma  131.67644
_cell_volume       183.70000
_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 0.00000 0.00000 0.50000 1.00000
  Mn2 Mn 0.68250 0.31750 0.17035 1.00000
  Mn3 Mn 0.31750 0.68250 0.82965 1.00000
  Mn4 Mn 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.65644 0.34356 0.66359 1.00000
  Nb2 Nb 0.34356 0.65644 0.33641 1.00000
  Pd1 Pd 0.67074 0.32926 0.41752 1.00000
  Pd2 Pd 0.34181 0.65819 0.08096 1.00000
  Pd3 Pd 0.99007 0.00993 0.75148 1.00000
  Pd4 Pd 0.00993 0.99007 0.24852 1.00000
  Pd5 Pd 0.65819 0.34181 0.91904 1.00000
  Pd6 Pd 0.32926 0.67074 0.58248 1.00000
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