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Mn2Pd11

Alexandria ALEX

Alex-ID: agm017389200 · Space group: P-1 (#2)

Basic Information

Formula
Mn2Pd11
Alex-ID
agm017389200
Elements
2
Sites
13
Space group
P-1 (#2)
Crystal system
triclinic
Volume
198.21
ų
Cell a
4.8171
Å
Cell b
6.2261
Å
Cell c
7.3727
Å
α angle
75.40
°
β angle
70.65
°
γ angle
75.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2Pd11
Mn
2.00 · 15.4%
Pd
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.1377
eV/atom
Corrected total energy
-77.2507
eV
Raw total energy
-77.2507
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.6614
Total magnetisation
9.9820
μB

Additional Information

Prototype ID

A2B11_6_spg2

Decomposition

MnPd11 MnPd5

Computed at

2024-11-15 07:50:08.972922

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: agm017389200).

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 agm017389200
data_agm017389200
_cell_length_a     4.81713
_cell_length_b     6.22615
_cell_length_c     7.37271
_cell_angle_alpha  75.39894
_cell_angle_beta   70.64873
_cell_angle_gamma  75.09324
_cell_volume       198.20514
_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 0.88541 0.69175 0.76854 1.00000
  Mn2 Mn 0.11459 0.30825 0.23146 1.00000
  Pd1 Pd 0.26685 0.38468 0.53976 1.00000
  Pd2 Pd 0.73315 0.61532 0.46024 1.00000
  Pd3 Pd 0.34546 0.92105 0.69374 1.00000
  Pd4 Pd 0.65454 0.07895 0.30626 1.00000
  Pd5 Pd 0.19162 0.84581 0.38686 1.00000
  Pd6 Pd 0.42388 0.46256 0.84696 1.00000
  Pd7 Pd 0.57612 0.53744 0.15304 1.00000
  Pd8 Pd 0.80838 0.15419 0.61314 1.00000
  Pd9 Pd 0.50000 0.00000 0.00000 1.00000
  Pd10 Pd 0.96252 0.23430 0.92464 1.00000
  Pd11 Pd 0.03748 0.76570 0.07536 1.00000
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