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Ac(Mg3Pd)2

Alexandria ALEX

Alex-ID: agm005658167 · Space group: Immm (#71)

Basic Information

Formula
Ac(Mg3Pd)2
Alex-ID
agm005658167
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
217.53
ų
Cell a
4.7719
Å
Cell b
7.1814
Å
Cell c
7.1814
Å
α angle
77.53
°
β angle
70.65
°
γ angle
70.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Mg3Pd)2
Ac
1.00 · 11.1%
Mg
6.00 · 66.7%
Pd
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0975
eV/atom
Formation energy
-0.3368
eV/atom
Corrected total energy
-27.0925
eV
Raw total energy
-27.0925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9547
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1962_spg71

Decomposition

Mg3Pd Ac2Mg17 Ac(Mg2Pd)2

Computed at

2023-07-08 15:55:36.760219

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: agm005658167).

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 agm005658167
data_agm005658167
_cell_length_a     4.77190
_cell_length_b     7.18143
_cell_length_c     7.18143
_cell_angle_alpha  77.52936
_cell_angle_beta   70.65365
_cell_angle_gamma  70.65365
_cell_volume       217.52863
_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 0.21214 0.12543 0.45053 1.00000
  Mg2 Mg 0.78786 0.87457 0.54947 1.00000
  Mg3 Mg 0.78786 0.54947 0.87457 1.00000
  Mg4 Mg 0.50000 0.67595 0.32405 1.00000
  Mg5 Mg 0.50000 0.32405 0.67595 1.00000
  Mg6 Mg 0.21214 0.45053 0.12543 1.00000
  Pd1 Pd 0.28552 0.71409 0.71409 1.00000
  Pd2 Pd 0.71448 0.28591 0.28591 1.00000
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