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Ba8Mg4Pd

Alexandria ALEX

Alex-ID: agm098087684 · Space group: Cm (#8)

Basic Information

Formula
Ba8Mg4Pd
Alex-ID
agm098087684
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
619.96
ų
Cell a
4.5478
Å
Cell b
9.2551
Å
Cell c
15.5952
Å
α angle
72.72
°
β angle
98.07
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Mg4Pd
Ba
8.00 · 61.5%
Mg
4.00 · 30.8%
Pd
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0813
eV/atom
Formation energy
-0.0736
eV/atom
Corrected total energy
-27.9096
eV
Raw total energy
-27.9096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
16.2587
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_910_spg1

Decomposition

BaMg2Pd BaMg2 Ba

Computed at

2025-06-22 02:14:08

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: agm098087684).

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 agm098087684
data_agm098087684
_cell_length_a     4.54783
_cell_length_b     9.25511
_cell_length_c     15.59517
_cell_angle_alpha  72.71745
_cell_angle_beta   98.07306
_cell_angle_gamma  89.99758
_cell_volume       619.95806
_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
  Ba1 Ba 0.88621 0.16502 0.14080 1.00000
  Ba2 Ba 0.89054 0.69405 0.14206 1.00000
  Ba3 Ba 0.62901 0.67645 0.64470 1.00000
  Ba4 Ba 0.62840 0.17990 0.64268 1.00000
  Ba5 Ba 0.49501 0.81659 0.36793 1.00000
  Ba6 Ba 0.49646 0.31441 0.37002 1.00000
  Ba7 Ba 0.23336 0.31272 0.86055 1.00000
  Ba8 Ba 0.23137 0.82771 0.85682 1.00000
  Mg1 Mg 0.78073 0.01953 0.95510 1.00000
  Mg2 Mg 0.77564 0.52541 0.95413 1.00000
  Mg3 Mg 0.06042 0.49717 0.50509 1.00000
  Mg4 Mg 0.06163 0.99684 0.50673 1.00000
  Pd1 Pd 0.33122 0.97421 0.05339 1.00000
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