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Mn(ZnPd2)4

Alexandria ALEX

Alex-ID: agm097367689 · Space group: Pm (#6)

Basic Information

Formula
Mn(ZnPd2)4
Alex-ID
agm097367689
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
203.34
ų
Cell a
4.3785
Å
Cell b
7.0911
Å
Cell c
7.2640
Å
α angle
115.63
°
β angle
90.00
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(ZnPd2)4
Mn
1.00 · 7.7%
Zn
4.00 · 30.8%
Pd
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1466
eV/atom
Formation energy
-0.3033
eV/atom
Corrected total energy
-59.7676
eV
Raw total energy
-59.7676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.8966
Total magnetisation
4.5492
μB

Additional Information

Prototype ID

AB4C8_1689_spg1

Decomposition

Zn3Pd5 Mn2ZnPd5 ZnPd

Computed at

2025-06-16 20:05:53

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: agm097367689).

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 agm097367689
data_agm097367689
_cell_length_a     4.37850
_cell_length_b     7.09112
_cell_length_c     7.26397
_cell_angle_alpha  115.63427
_cell_angle_beta   89.99960
_cell_angle_gamma  89.99243
_cell_volume       203.33707
_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 0.65401 0.08504 0.92866 1.00000
  Zn1 Zn 0.15418 0.75929 0.01100 1.00000
  Zn2 Zn 0.65356 0.52046 0.07898 1.00000
  Zn3 Zn 0.15404 0.46443 0.58172 1.00000
  Zn4 Zn 0.15354 0.02050 0.48652 1.00000
  Pd1 Pd 0.15359 0.33362 0.88570 1.00000
  Pd2 Pd 0.65435 0.65577 0.80000 1.00000
  Pd3 Pd 0.15364 0.61882 0.30178 1.00000
  Pd4 Pd 0.15402 0.16034 0.17346 1.00000
  Pd5 Pd 0.65347 0.82162 0.53695 1.00000
  Pd6 Pd 0.65357 0.23129 0.63778 1.00000
  Pd7 Pd 0.65394 0.39309 0.35727 1.00000
  Pd8 Pd 0.65409 0.93574 0.22019 1.00000
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