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AcMg11Pd

Alexandria ALEX

Alex-ID: agm005704060 · Space group: C2/m (#12)

Basic Information

Formula
AcMg11Pd
Alex-ID
agm005704060
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.63
ų
Cell a
5.6758
Å
Cell b
7.7866
Å
Cell c
7.8581
Å
α angle
82.96
°
β angle
68.83
°
γ angle
70.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcMg11Pd
Ac
1.00 · 7.7%
Mg
11.00 · 84.6%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-0.1781
eV/atom
Corrected total energy
-29.1576
eV
Raw total energy
-29.1576
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9243
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

Mg3Pd Ac2Mg17 Ac(Mg2Pd)2

Computed at

2023-06-29 15:02:16.739795

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: agm005704060).

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 agm005704060
data_agm005704060
_cell_length_a     5.67579
_cell_length_b     7.78659
_cell_length_c     7.85806
_cell_angle_alpha  82.95998
_cell_angle_beta   68.82950
_cell_angle_gamma  70.16133
_cell_volume       304.62913
_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 0.00000 0.00000 1.00000
  Mg1 Mg 0.29709 0.22613 0.20862 1.00000
  Mg2 Mg 0.70291 0.77387 0.79138 1.00000
  Mg3 Mg 0.49429 0.77387 0.20862 1.00000
  Mg4 Mg 0.50571 0.22613 0.79138 1.00000
  Mg5 Mg 0.35857 0.63710 0.65762 1.00000
  Mg6 Mg 0.64143 0.36290 0.34238 1.00000
  Mg7 Mg 0.98381 0.36290 0.65762 1.00000
  Mg8 Mg 0.01619 0.63710 0.34238 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
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