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MnAl3Pd

Alexandria ALEX

Alex-ID: agm013196462 · Space group: C2/m (#12)

Basic Information

Formula
MnAl3Pd
Alex-ID
agm013196462
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.58
ų
Cell a
7.4514
Å
Cell b
7.4514
Å
Cell c
6.0657
Å
α angle
78.21
°
β angle
78.21
°
γ angle
24.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAl3Pd
Mn
2.00 · 20.0%
Al
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-0.4625
eV/atom
Corrected total energy
-55.8230
eV
Raw total energy
-55.8230
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
4.6272
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC3_231_spg2

Decomposition

MnAl Mn4Al11 AlPd

Computed at

2024-06-24 11:54:38.064777

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: agm013196462).

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 agm013196462
data_agm013196462
_cell_length_a     7.45142
_cell_length_b     7.45142
_cell_length_c     6.06569
_cell_angle_alpha  78.21071
_cell_angle_beta   78.21071
_cell_angle_gamma  24.69158
_cell_volume       137.57683
_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 0.89383 0.89383 0.05419 1.00000
  Mn2 Mn 0.10617 0.10617 0.94581 1.00000
  Al1 Al 0.69425 0.69425 0.13784 1.00000
  Al2 Al 0.30575 0.30575 0.86216 1.00000
  Al3 Al 0.49945 0.49945 0.78022 1.00000
  Al4 Al 0.30655 0.30655 0.33208 1.00000
  Al5 Al 0.50055 0.50055 0.21978 1.00000
  Al6 Al 0.69345 0.69345 0.66792 1.00000
  Pd1 Pd 0.10248 0.10248 0.44940 1.00000
  Pd2 Pd 0.89752 0.89752 0.55060 1.00000
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