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Mn3Cu2Pd7

Alexandria ALEX

Alex-ID: agm005604686 · Space group: Fmmm (#69)

Basic Information

Formula
Mn3Cu2Pd7
Alex-ID
agm005604686
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
176.72
ų
Cell a
4.6232
Å
Cell b
4.6226
Å
Cell c
9.2732
Å
α angle
108.08
°
β angle
71.92
°
γ angle
104.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3Cu2Pd7
Mn
3.00 · 25.0%
Cu
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0311
eV/atom
Formation energy
-0.1878
eV/atom
Corrected total energy
-74.4324
eV
Raw total energy
-74.4324
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0077
eV
DOS at Fermi level
7.9972
Total magnetisation
13.3280
μB

Additional Information

Prototype ID

A2B3C7_200_spg69

Decomposition

Mn2CuPd5 MnCuPd2

Computed at

2023-06-13 11:47:35.127897

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: agm005604686).

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 agm005604686
data_agm005604686
_cell_length_a     4.62318
_cell_length_b     4.62258
_cell_length_c     9.27323
_cell_angle_alpha  108.07808
_cell_angle_beta   71.92469
_cell_angle_gamma  104.07185
_cell_volume       176.71746
_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 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.83277 0.16684 0.33443 1.00000
  Mn3 Mn 0.16723 0.83316 0.66557 1.00000
  Cu1 Cu 0.33231 0.66796 0.33485 1.00000
  Cu2 Cu 0.66769 0.33204 0.66515 1.00000
  Pd1 Pd 0.25001 0.25036 0.49998 1.00000
  Pd2 Pd 0.74999 0.74964 0.50002 1.00000
  Pd3 Pd 0.91342 0.58629 0.17256 1.00000
  Pd4 Pd 0.00000 0.00000 0.00000 1.00000
  Pd5 Pd 0.08658 0.41371 0.82744 1.00000
  Pd6 Pd 0.58641 0.91331 0.82748 1.00000
  Pd7 Pd 0.41359 0.08669 0.17252 1.00000
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