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Mn(CuPd3)2

Alexandria ALEX

Alex-ID: agm005667351 · Space group: C2/m (#12)

Basic Information

Formula
Mn(CuPd3)2
Alex-ID
agm005667351
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
267.34
ų
Cell a
4.8197
Å
Cell b
7.9431
Å
Cell c
7.9431
Å
α angle
118.17
°
β angle
92.14
°
γ angle
92.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(CuPd3)2
Mn
2.00 · 11.1%
Cu
4.00 · 22.2%
Pd
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0764
eV/atom
Formation energy
-0.0651
eV/atom
Corrected total energy
-98.4643
eV
Raw total energy
-98.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0060
eV
DOS at Fermi level
18.3283
Total magnetisation
10.0634
μB

Additional Information

Prototype ID

AB2C6_1347_spg12

Decomposition

Mn(CuPd3)2

Computed at

2023-07-08 18:03:34.296212

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: agm005667351).

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 agm005667351
data_agm005667351
_cell_length_a     4.81973
_cell_length_b     7.94307
_cell_length_c     7.94307
_cell_angle_alpha  118.17494
_cell_angle_beta   92.14375
_cell_angle_gamma  92.14374
_cell_volume       267.34496
_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 0.25000 0.24998 0.75002 1.00000
  Mn2 Mn 0.75000 0.75002 0.24998 1.00000
  Cu1 Cu 0.50013 0.66725 0.83265 1.00000
  Cu2 Cu 0.99987 0.16735 0.33275 1.00000
  Cu3 Cu 0.49987 0.33275 0.16735 1.00000
  Cu4 Cu 0.00013 0.83265 0.66725 1.00000
  Pd1 Pd 0.50741 0.66877 0.49873 1.00000
  Pd2 Pd 0.99259 0.50127 0.33123 1.00000
  Pd3 Pd 0.49259 0.33123 0.50127 1.00000
  Pd4 Pd 0.00741 0.49873 0.66877 1.00000
  Pd5 Pd 0.23795 0.92022 0.42014 1.00000
  Pd6 Pd 0.26205 0.57986 0.07978 1.00000
  Pd7 Pd 0.76205 0.07978 0.57986 1.00000
  Pd8 Pd 0.73795 0.42014 0.92022 1.00000
  Pd9 Pd 0.99261 0.83128 0.00126 1.00000
  Pd10 Pd 0.50739 0.99874 0.16872 1.00000
  Pd11 Pd 0.00739 0.16872 0.99874 1.00000
  Pd12 Pd 0.49261 0.00126 0.83128 1.00000
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