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MgBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007705479 · Space group: C2/c (#15)

Basic Information

Formula
MgBi(H3Pd)2
Alex-ID
agm007705479
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
230.12
ų
Cell a
6.8451
Å
Cell b
6.8451
Å
Cell c
5.5263
Å
α angle
71.33
°
β angle
108.67
°
γ angle
88.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi(H3Pd)2
Mg
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1902
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-71.7668
eV
Raw total energy
-71.7668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

Bi2Pd MgH6 Mg(HPd)2 BiH9

Computed at

2025-05-27 03:17:48

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: agm007705479).

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 agm007705479
data_agm007705479
_cell_length_a     6.84513
_cell_length_b     6.84513
_cell_length_c     5.52631
_cell_angle_alpha  71.32817
_cell_angle_beta   108.67183
_cell_angle_gamma  88.68256
_cell_volume       230.11723
_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 0.16713 0.16713 0.75000 1.00000
  Mg2 Mg 0.83287 0.83287 0.25000 1.00000
  Bi1 Bi 0.62761 0.62761 0.75000 1.00000
  Bi2 Bi 0.37239 0.37239 0.25000 1.00000
  H1 H 0.68545 0.91590 0.81960 1.00000
  H2 H 0.91590 0.68545 0.68040 1.00000
  H3 H 0.31455 0.08410 0.18040 1.00000
  H4 H 0.08410 0.31455 0.31960 1.00000
  H5 H 0.84973 0.13469 0.11010 1.00000
  H6 H 0.13469 0.84973 0.38990 1.00000
  H7 H 0.15027 0.86531 0.88990 1.00000
  H8 H 0.86531 0.15027 0.61010 1.00000
  H9 H 0.46493 0.20782 0.81979 1.00000
  H10 H 0.20782 0.46493 0.68021 1.00000
  H11 H 0.53507 0.79218 0.18021 1.00000
  H12 H 0.79218 0.53507 0.31979 1.00000
  Pd1 Pd 0.81654 0.31567 0.26222 1.00000
  Pd2 Pd 0.31567 0.81654 0.23778 1.00000
  Pd3 Pd 0.18346 0.68433 0.73778 1.00000
  Pd4 Pd 0.68433 0.18346 0.76222 1.00000
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