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HEAS Data Platform · Materials Science Database

BaMg5Pd2

Alexandria ALEX

Alex-ID: agm005960458 · Space group: Immm (#71)

Basic Information

Formula
BaMg5Pd2
Alex-ID
agm005960458
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.98
ų
Cell a
4.3362
Å
Cell b
7.1436
Å
Cell c
7.1436
Å
α angle
70.84
°
β angle
72.33
°
γ angle
72.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaMg5Pd2
Ba
1.00 · 12.5%
Mg
5.00 · 62.5%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0061
eV/atom
Formation energy
-0.4296
eV/atom
Corrected total energy
-23.7179
eV
Raw total energy
-23.7179
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0280
eV
DOS at Fermi level
3.6788
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_53_spg71

Decomposition

BaMg2Pd Mg3Pd

Computed at

2023-08-28 13:18:36

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: agm005960458).

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 agm005960458
data_agm005960458
_cell_length_a     4.33622
_cell_length_b     7.14360
_cell_length_c     7.14360
_cell_angle_alpha  70.83621
_cell_angle_beta   72.33182
_cell_angle_gamma  72.33182
_cell_volume       193.98342
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.66455 0.52036 0.15055 1.00000
  Mg3 Mg 0.33545 0.47964 0.84945 1.00000
  Mg4 Mg 0.33545 0.84945 0.47964 1.00000
  Mg5 Mg 0.66455 0.15055 0.52036 1.00000
  Pd1 Pd 0.75574 0.74426 0.74426 1.00000
  Pd2 Pd 0.24426 0.25574 0.25574 1.00000
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