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LiAc2MgPd2

Alexandria ALEX

Alex-ID: agm044974478 · Space group: Ibam (#72)

Basic Information

Formula
LiAc2MgPd2
Alex-ID
agm044974478
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
306.61
ų
Cell a
9.4177
Å
Cell b
9.4177
Å
Cell c
5.9788
Å
α angle
71.50
°
β angle
108.50
°
γ angle
142.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAc2MgPd2
Li
2.00 · 16.7%
Ac
4.00 · 33.3%
Mg
2.00 · 16.7%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0265
eV/atom
Formation energy
-0.5744
eV/atom
Corrected total energy
-51.1144
eV
Raw total energy
-51.1144
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiAcPd AcMgPd

Computed at

2024-12-31 10:28:03

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: agm044974478).

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 agm044974478
data_agm044974478
_cell_length_a     9.41775
_cell_length_b     9.41775
_cell_length_c     5.97880
_cell_angle_alpha  71.49527
_cell_angle_beta   108.50473
_cell_angle_gamma  142.13620
_cell_volume       306.61246
_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
  Li1 Li 0.74991 0.74991 0.00000 1.00000
  Li2 Li 0.25009 0.25009 0.00000 1.00000
  Ac1 Ac 0.16653 0.83347 0.40921 1.00000
  Ac2 Ac 0.83347 0.16653 0.59079 1.00000
  Ac3 Ac 0.33347 0.66653 0.07617 1.00000
  Ac4 Ac 0.66653 0.33347 0.92383 1.00000
  Mg1 Mg 0.74997 0.74997 0.50000 1.00000
  Mg2 Mg 0.25003 0.25003 0.50000 1.00000
  Pd1 Pd 0.11616 0.88384 0.85702 1.00000
  Pd2 Pd 0.61614 0.38386 0.37531 1.00000
  Pd3 Pd 0.38386 0.61614 0.62469 1.00000
  Pd4 Pd 0.88384 0.11616 0.14298 1.00000
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