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AcMnPd4

Alexandria ALEX

Alex-ID: agm003748835 · Space group: Pmma (#51)

Basic Information

Formula
AcMnPd4
Alex-ID
agm003748835
Elements
3
Sites
12
Space group
Pmma (#51)
Crystal system
orthorhombic
Volume
230.48
ų
Cell a
4.0926
Å
Cell b
7.1581
Å
Cell c
7.8676
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMnPd4
Ac
2.00 · 16.7%
Mn
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1055
eV/atom
Formation energy
-0.4650
eV/atom
Corrected total energy
-73.6784
eV
Raw total energy
-73.6784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
4.4375
Total magnetisation
8.9369
μB

Additional Information

Prototype ID

ABC4_991_spg51

Decomposition

Mn7Pd9 Ac4Pd13 Mn

Computed at

2022-04-18 16:51:27.887099

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: agm003748835).

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 agm003748835
data_agm003748835
_cell_length_a     4.09258
_cell_length_b     7.15813
_cell_length_c     7.86759
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       230.48285
_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
  Ac1 Ac 0.00000 0.65377 0.75000 1.00000
  Ac2 Ac 0.00000 0.34623 0.25000 1.00000
  Mn1 Mn 0.00000 0.21843 0.75000 1.00000
  Mn2 Mn 0.00000 0.78157 0.25000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.50000 0.97326 0.75000 1.00000
  Pd4 Pd 0.50000 0.02674 0.25000 1.00000
  Pd5 Pd 0.50000 0.69153 0.05320 1.00000
  Pd6 Pd 0.50000 0.30847 0.94680 1.00000
  Pd7 Pd 0.50000 0.69153 0.44680 1.00000
  Pd8 Pd 0.50000 0.30847 0.55320 1.00000
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