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MgBiH2Pd5

Alexandria ALEX

Alex-ID: agm005170926 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
MgBiH2Pd5
Alex-ID
agm005170926
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
130.09
ų
Cell a
4.0786
Å
Cell b
4.0786
Å
Cell c
7.8199
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBiH2Pd5
Mg
1.00 · 11.1%
Bi
1.00 · 11.1%
H
2.00 · 22.2%
Pd
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
-0.2664
eV/atom
Corrected total energy
-40.3170
eV
Raw total energy
-40.3170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3832
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_196_spg123

Decomposition

Bi2Pd5 MgH2Pd3 BiPd

Computed at

2023-01-07 21:03:57.493159

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: agm005170926).

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 agm005170926
data_agm005170926
_cell_length_a     4.07864
_cell_length_b     4.07864
_cell_length_c     7.81991
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       130.08632
_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
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  H1 H 0.50000 0.50000 0.23344 1.00000
  H2 H 0.50000 0.50000 0.76656 1.00000
  Pd1 Pd 0.00000 0.50000 0.22537 1.00000
  Pd2 Pd 0.50000 0.00000 0.22537 1.00000
  Pd3 Pd 0.00000 0.50000 0.77463 1.00000
  Pd4 Pd 0.50000 0.00000 0.77463 1.00000
  Pd5 Pd 0.50000 0.50000 0.50000 1.00000
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