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MnZnPd17

Alexandria ALEX

Alex-ID: agm024921131 · Space group: P1 (#1)

Basic Information

Formula
MnZnPd17
Alex-ID
agm024921131
Elements
3
Sites
19
Space group
P1 (#1)
Crystal system
triclinic
Volume
289.25
ų
Cell a
7.3561
Å
Cell b
6.8077
Å
Cell c
7.3459
Å
α angle
107.76
°
β angle
69.35
°
γ angle
71.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnZnPd17
Mn
1.00 · 5.3%
Zn
1.00 · 5.3%
Pd
17.00 · 89.5%

Energy & Stability

Energy above hull
0.0121
eV/atom
Formation energy
-0.1128
eV/atom
Corrected total energy
-100.8689
eV
Raw total energy
-100.8689
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
38.0569
Total magnetisation
5.5162
μB

Additional Information

Prototype ID

ABC17_12_spg1

Decomposition

MnPd11 ZnPd8 MnPd5

Computed at

2024-10-27 05:28:27.993273

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: agm024921131).

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 agm024921131
data_agm024921131
_cell_length_a     7.35611
_cell_length_b     6.80775
_cell_length_c     7.34589
_cell_angle_alpha  107.75526
_cell_angle_beta   69.35392
_cell_angle_gamma  71.81842
_cell_volume       289.24542
_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 0.08854 0.19152 0.35080 1.00000
  Zn1 Zn 0.47124 0.91939 0.91522 1.00000
  Pd1 Pd 0.41439 0.81963 0.55505 1.00000
  Pd2 Pd 0.20423 0.38996 0.08263 1.00000
  Pd3 Pd 0.83357 0.65937 0.50295 1.00000
  Pd4 Pd 0.50777 0.03211 0.28917 1.00000
  Pd5 Pd 0.77965 0.55443 0.13375 1.00000
  Pd6 Pd 0.14488 0.29320 0.71186 1.00000
  Pd7 Pd 0.99195 0.97736 0.60498 1.00000
  Pd8 Pd 0.05162 0.07842 0.97732 1.00000
  Pd9 Pd 0.35528 0.72105 0.18455 1.00000
  Pd10 Pd 0.62249 0.23704 0.02637 1.00000
  Pd11 Pd 0.67803 0.34205 0.39311 1.00000
  Pd12 Pd 0.93680 0.87250 0.24043 1.00000
  Pd13 Pd 0.25085 0.50358 0.45069 1.00000
  Pd14 Pd 0.30785 0.60947 0.81691 1.00000
  Pd15 Pd 0.56700 0.13504 0.66182 1.00000
  Pd16 Pd 0.72528 0.45170 0.76458 1.00000
  Pd17 Pd 0.88092 0.76820 0.87405 1.00000
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