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MgP(H2Pd)3

Alexandria ALEX

Alex-ID: agm006777553 · Space group: R3 (#146)

Basic Information

Formula
MgP(H2Pd)3
Alex-ID
agm006777553
Elements
4
Sites
11
Space group
R3 (#146)
Crystal system
trigonal
Volume
106.67
ų
Cell a
4.7427
Å
Cell b
4.7427
Å
Cell c
4.7427
Å
α angle
90.29
°
β angle
90.29
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgP(H2Pd)3
Mg
1.00 · 9.1%
P
1.00 · 9.1%
H
6.00 · 54.5%
Pd
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.1311
eV/atom
Corrected total energy
-43.4640
eV
Raw total energy
-43.4640
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D6_118_spg146

Decomposition

Mg3(P3Pd10)2 Mg(HPd)2 H4Pd PH4

Computed at

2024-01-28 02:06:36.499762

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: agm006777553).

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 agm006777553
data_agm006777553
_cell_length_a     4.74270
_cell_length_b     4.74270
_cell_length_c     4.74270
_cell_angle_alpha  90.28877
_cell_angle_beta   90.28877
_cell_angle_gamma  90.28877
_cell_volume       106.67413
_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 0.32618 0.32618 0.32618 1.00000
  P1 P 0.99984 0.99984 0.99984 1.00000
  H1 H 0.01277 0.47775 0.69643 1.00000
  H2 H 0.69643 0.01277 0.47775 1.00000
  H3 H 0.51059 0.35653 0.77331 1.00000
  H4 H 0.77331 0.51059 0.35653 1.00000
  H5 H 0.35653 0.77331 0.51059 1.00000
  H6 H 0.47775 0.69643 0.01277 1.00000
  Pd1 Pd 0.99681 0.78371 0.49556 1.00000
  Pd2 Pd 0.78371 0.49556 0.99681 1.00000
  Pd3 Pd 0.49556 0.99681 0.78371 1.00000
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