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Ac6MgPd2

Alexandria ALEX

Alex-ID: agm005705034 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ac6MgPd2
Alex-ID
agm005705034
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
643.26
ų
Cell a
9.4357
Å
Cell b
9.4357
Å
Cell c
9.4357
Å
α angle
105.12
°
β angle
109.94
°
γ angle
113.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6MgPd2
Ac
12.00 · 66.7%
Mg
2.00 · 11.1%
Pd
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0377
eV/atom
Formation energy
-0.3641
eV/atom
Corrected total energy
-79.8163
eV
Raw total energy
-79.8163
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
19.2609
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

AcMgPd Ac7Pd3 Ac

Computed at

2023-07-08 17:13:47.885833

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: agm005705034).

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 agm005705034
data_agm005705034
_cell_length_a     9.43572
_cell_length_b     9.43572
_cell_length_c     9.43572
_cell_angle_alpha  105.11509
_cell_angle_beta   109.93817
_cell_angle_gamma  113.46789
_cell_volume       643.26220
_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 0.53231 0.70989 0.82242 1.00000
  Ac2 Ac 0.46769 0.29011 0.17758 1.00000
  Ac3 Ac 0.11252 0.29011 0.82242 1.00000
  Ac4 Ac 0.88748 0.70989 0.17759 1.00000
  Ac5 Ac 0.80841 0.76152 0.56993 1.00000
  Ac6 Ac 0.19159 0.23848 0.43007 1.00000
  Ac7 Ac 0.19159 0.76152 0.95310 1.00000
  Ac8 Ac 0.80841 0.23848 0.04690 1.00000
  Ac9 Ac 0.68853 0.36072 0.67218 1.00000
  Ac10 Ac 0.31147 0.63928 0.32782 1.00000
  Ac11 Ac 0.31147 0.98365 0.67218 1.00000
  Ac12 Ac 0.68853 0.01635 0.32782 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.37236 0.87236 1.00000
  Pd2 Pd 0.50000 0.62764 0.12764 1.00000
  Pd3 Pd 0.67178 1.00000 0.67178 1.00000
  Pd4 Pd 0.32822 0.00000 0.32822 1.00000
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