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MnCu3Pd2

Alexandria ALEX

Alex-ID: agm005807897 · Space group: C2/c (#15)

Basic Information

Formula
MnCu3Pd2
Alex-ID
agm005807897
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
163.65
ų
Cell a
4.7146
Å
Cell b
4.7146
Å
Cell c
8.4229
Å
α angle
101.08
°
β angle
101.08
°
γ angle
111.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnCu3Pd2
Mn
2.00 · 16.7%
Cu
6.00 · 50.0%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
-0.0767
eV/atom
Corrected total energy
-64.9905
eV
Raw total energy
-64.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0146
eV
DOS at Fermi level
5.4928
Total magnetisation
8.5664
μB

Additional Information

Prototype ID

AB2C3_2331_spg70

Decomposition

MnCuPd2 Cu

Computed at

2023-08-22 18:53:18.946303

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: agm005807897).

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 agm005807897
data_agm005807897
_cell_length_a     4.71458
_cell_length_b     4.71458
_cell_length_c     8.42293
_cell_angle_alpha  101.07756
_cell_angle_beta   101.07755
_cell_angle_gamma  111.55640
_cell_volume       163.64727
_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 0.12308 0.87692 0.25000 1.00000
  Mn2 Mn 0.87692 0.12308 0.75000 1.00000
  Cu1 Cu 0.21308 0.46424 0.42818 1.00000
  Cu2 Cu 0.53576 0.78692 0.07182 1.00000
  Cu3 Cu 0.78692 0.53576 0.57182 1.00000
  Cu4 Cu 0.46424 0.21308 0.92818 1.00000
  Cu5 Cu 0.62928 0.37072 0.25000 1.00000
  Cu6 Cu 0.37072 0.62928 0.75000 1.00000
  Pd1 Pd 0.05203 0.30010 0.09565 1.00000
  Pd2 Pd 0.69990 0.94797 0.40435 1.00000
  Pd3 Pd 0.94797 0.69990 0.90435 1.00000
  Pd4 Pd 0.30010 0.05203 0.59565 1.00000
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