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MnSi2Pd

Alexandria ALEX

Alex-ID: agm002891663 · Space group: I-42d (#122)

Basic Information

Formula
MnSi2Pd
Alex-ID
agm002891663
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
122.26
ų
Cell a
6.7746
Å
Cell b
6.7746
Å
Cell c
5.4813
Å
α angle
51.83
°
β angle
51.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSi2Pd
Si
4.00 · 50.0%
Mn
2.00 · 25.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6569
eV/atom
Formation energy
0.1266
eV/atom
Corrected total energy
-49.4043
eV
Raw total energy
-49.4043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
4.8616
Total magnetisation
6.1895
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Mn4Si7 SiPd2 MnSi

Computed at

2016-03-19 11:23:26

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: agm002891663).

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 agm002891663
data_agm002891663
_cell_length_a     6.77461
_cell_length_b     6.77461
_cell_length_c     5.48127
_cell_angle_alpha  51.83136
_cell_angle_beta   51.83136
_cell_angle_gamma  90.00000
_cell_volume       122.26303
_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
  Si1 Si 0.63154 0.12500 0.25000 1.00000
  Si2 Si 0.11846 0.62500 0.25000 1.00000
  Si3 Si 0.37500 0.36846 0.75000 1.00000
  Si4 Si 0.87500 0.88154 0.75000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.75000 0.25000 0.50000 1.00000
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