Navigation

HEAS Data Platform · Materials Science Database

Ba3(MgPd)4

Alexandria ALEX

Alex-ID: agm005702358 · Space group: Immm (#71)

Basic Information

Formula
Ba3(MgPd)4
Alex-ID
agm005702358
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
284.72
ų
Cell a
4.5209
Å
Cell b
8.1942
Å
Cell c
8.9981
Å
α angle
117.09
°
β angle
104.55
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(MgPd)4
Ba
3.00 · 27.3%
Mg
4.00 · 36.4%
Pd
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.4980
eV/atom
Corrected total energy
-38.3962
eV
Raw total energy
-38.3962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
3.4165
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

BaMg2Pd Ba3Pd MgPd

Computed at

2023-06-29 21:00:32.574484

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: agm005702358).

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 agm005702358
data_agm005702358
_cell_length_a     4.52090
_cell_length_b     8.19418
_cell_length_c     8.99814
_cell_angle_alpha  117.08591
_cell_angle_beta   104.54929
_cell_angle_gamma  90.00001
_cell_volume       284.71911
_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 0.11866 0.11866 0.23733 1.00000
  Ba2 Ba 0.88134 0.88134 0.76267 1.00000
  Ba3 Ba 0.00000 0.50000 0.00000 1.00000
  Mg1 Mg 0.32270 0.13250 0.64540 1.00000
  Mg2 Mg 0.67730 0.48710 0.35460 1.00000
  Mg3 Mg 0.67730 0.86750 0.35460 1.00000
  Mg4 Mg 0.32270 0.51290 0.64540 1.00000
  Pd1 Pd 0.22028 0.72028 0.44057 1.00000
  Pd2 Pd 0.77972 0.27972 0.55943 1.00000
  Pd3 Pd 0.50000 0.80702 0.00000 1.00000
  Pd4 Pd 0.50000 0.19298 1.00000 1.00000
Get direct link