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MgBPd5

Alexandria ALEX

Alex-ID: agm003759552 · Space group: C2/c (#15)

Basic Information

Formula
MgBPd5
Alex-ID
agm003759552
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
229.54
ų
Cell a
6.0332
Å
Cell b
6.0332
Å
Cell c
7.8380
Å
α angle
64.04
°
β angle
64.04
°
γ angle
83.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBPd5
Mg
2.00 · 14.3%
B
2.00 · 14.3%
Pd
10.00 · 71.4%

Energy & Stability

Energy above hull
0.3627
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-69.9947
eV
Raw total energy
-69.9947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_403_spg15

Decomposition

BPd4 Mg2BPd6

Computed at

2022-04-19 13:29:30.990290

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: agm003759552).

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 agm003759552
data_agm003759552
_cell_length_a     6.03320
_cell_length_b     6.03320
_cell_length_c     7.83798
_cell_angle_alpha  64.03632
_cell_angle_beta   64.03632
_cell_angle_gamma  83.46772
_cell_volume       229.54219
_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 0.68460 0.31540 0.25000 1.00000
  Mg2 Mg 0.31540 0.68460 0.75000 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  B2 B 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.65152 0.89039 0.22237 1.00000
  Pd2 Pd 0.28782 0.50809 0.47383 1.00000
  Pd3 Pd 0.89039 0.65152 0.72237 1.00000
  Pd4 Pd 0.09655 0.90345 0.25000 1.00000
  Pd5 Pd 0.49191 0.71218 0.02617 1.00000
  Pd6 Pd 0.50809 0.28782 0.97383 1.00000
  Pd7 Pd 0.90345 0.09655 0.75000 1.00000
  Pd8 Pd 0.10961 0.34848 0.27763 1.00000
  Pd9 Pd 0.71218 0.49191 0.52617 1.00000
  Pd10 Pd 0.34848 0.10961 0.77763 1.00000
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