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Mn4CdPd5

Alexandria ALEX

Alex-ID: agm006114552 · Space group: P4/mmm (#123)

Basic Information

Formula
Mn4CdPd5
Alex-ID
agm006114552
Elements
3
Sites
10
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
156.50
ų
Cell a
3.1332
Å
Cell b
3.1332
Å
Cell c
15.9418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn4CdPd5
Mn
4.00 · 40.0%
Cd
1.00 · 10.0%
Pd
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.2331
eV/atom
Corrected total energy
-65.8973
eV
Raw total energy
-65.8973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9402
Total magnetisation
17.5881
μB

Additional Information

Prototype ID

AB4C5_22_spg123

Decomposition

Mn7Pd9 Mn2CdPd3 Mn

Computed at

2023-10-17 14:05:03

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: agm006114552).

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 agm006114552
data_agm006114552
_cell_length_a     3.13317
_cell_length_b     3.13317
_cell_length_c     15.94176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       156.49670
_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 0.00000 0.00000 0.20862 1.00000
  Mn2 Mn 0.00000 0.00000 0.40308 1.00000
  Mn3 Mn 0.00000 0.00000 0.59692 1.00000
  Mn4 Mn 0.00000 0.00000 0.79138 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.50000 0.11471 1.00000
  Pd2 Pd 0.50000 0.50000 0.30660 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.50000 0.50000 0.69340 1.00000
  Pd5 Pd 0.50000 0.50000 0.88529 1.00000
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