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Mn3Pd8

Alexandria ALEX

Alex-ID: agm009416366 · Space group: Immm (#71)

Basic Information

Formula
Mn3Pd8
Alex-ID
agm009416366
Elements
2
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
167.99
ų
Cell a
15.9504
Å
Cell b
15.9504
Å
Cell c
15.9504
Å
α angle
169.67
°
β angle
166.65
°
γ angle
16.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Pd8
Mn
3.00 · 27.3%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.1585
eV/atom
Corrected total energy
-70.7953
eV
Raw total energy
-70.7953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
10.0913
Total magnetisation
13.8267
μB

Additional Information

Prototype ID

A3B8_235_spg71

Decomposition

Mn3Pd7 MnPd3

Computed at

2024-05-09 08:15:31.307620

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: agm009416366).

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 agm009416366
data_agm009416366
_cell_length_a     15.95038
_cell_length_b     15.95038
_cell_length_c     15.95038
_cell_angle_alpha  169.66785
_cell_angle_beta   166.65410
_cell_angle_gamma  16.90685
_cell_volume       167.99311
_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 0.36315 0.86315 0.50000 1.00000
  Mn2 Mn 0.63685 0.13685 0.50000 1.00000
  Mn3 Mn 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.45569 0.95569 0.50000 1.00000
  Pd2 Pd 0.54431 0.04431 0.50000 1.00000
  Pd3 Pd 0.18060 0.68060 0.50000 1.00000
  Pd4 Pd 0.81940 0.31940 0.50000 1.00000
  Pd5 Pd 0.90710 0.40710 0.50000 1.00000
  Pd6 Pd 0.72718 0.22718 0.50000 1.00000
  Pd7 Pd 0.27282 0.77282 0.50000 1.00000
  Pd8 Pd 0.09290 0.59290 0.50000 1.00000
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