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Mn7(AlPd)2

Alexandria ALEX

Alex-ID: agm011386471 · Space group: P-1 (#2)

Basic Information

Formula
Mn7(AlPd)2
Alex-ID
agm011386471
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
153.84
ų
Cell a
4.6347
Å
Cell b
6.0568
Å
Cell c
6.1924
Å
α angle
108.34
°
β angle
105.74
°
γ angle
98.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn7(AlPd)2
Mn
7.00 · 63.6%
Al
2.00 · 18.2%
Pd
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3535
eV/atom
Formation energy
0.0236
eV/atom
Corrected total energy
-81.8040
eV
Raw total energy
-81.8040
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
12.7087
Total magnetisation
22.1125
μB

Additional Information

Prototype ID

A2B2C7_248_spg12

Decomposition

AlPd Mn

Computed at

2024-06-24 11:53:47.551617

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: agm011386471).

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 agm011386471
data_agm011386471
_cell_length_a     4.63475
_cell_length_b     6.05676
_cell_length_c     6.19244
_cell_angle_alpha  108.34377
_cell_angle_beta   105.74415
_cell_angle_gamma  98.12722
_cell_volume       153.83777
_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 0.08881 0.81988 0.35829 1.00000
  Mn2 Mn 0.26571 0.45490 0.09132 1.00000
  Mn3 Mn 0.91119 0.18012 0.64171 1.00000
  Mn4 Mn 0.73429 0.54510 0.90868 1.00000
  Mn5 Mn 0.35743 0.26803 0.45612 1.00000
  Mn6 Mn 0.00000 0.00000 0.00000 1.00000
  Mn7 Mn 0.64257 0.73197 0.54388 1.00000
  Al1 Al 0.54703 0.90288 0.19221 1.00000
  Al2 Al 0.45297 0.09712 0.80779 1.00000
  Pd1 Pd 0.20043 0.65461 0.73610 1.00000
  Pd2 Pd 0.79957 0.34539 0.26390 1.00000
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