Navigation

HEAS Data Platform · Materials Science Database

Ac3Mg2Pd7

Alexandria ALEX

Alex-ID: agm024464516 · Space group: R-3m (#166)

Basic Information

Formula
Ac3Mg2Pd7
Alex-ID
agm024464516
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.60
ų
Cell a
9.4374
Å
Cell b
9.4374
Å
Cell c
9.4374
Å
α angle
35.45
°
β angle
35.45
°
γ angle
35.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Mg2Pd7
Ac
3.00 · 25.0%
Mg
2.00 · 16.7%
Pd
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.7141
eV/atom
Corrected total energy
-60.4330
eV
Raw total energy
-60.4330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5781
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ac3Pd5 MgPd

Computed at

2025-05-17 00:10:27

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: agm024464516).

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 agm024464516
data_agm024464516
_cell_length_a     9.43738
_cell_length_b     9.43738
_cell_length_c     9.43738
_cell_angle_alpha  35.44605
_cell_angle_beta   35.44605
_cell_angle_gamma  35.44605
_cell_volume       252.60414
_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
  Ac2 Ac 0.13898 0.13898 0.13898 1.00000
  Ac3 Ac 0.86102 0.86102 0.86102 1.00000
  Mg1 Mg 0.33320 0.33320 0.33320 1.00000
  Mg2 Mg 0.66680 0.66680 0.66680 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.08042 0.58116 0.58116 1.00000
  Pd3 Pd 0.58116 0.58116 0.08042 1.00000
  Pd4 Pd 0.58116 0.08042 0.58116 1.00000
  Pd5 Pd 0.91958 0.41884 0.41884 1.00000
  Pd6 Pd 0.41884 0.91958 0.41884 1.00000
  Pd7 Pd 0.41884 0.41884 0.91958 1.00000
Get direct link