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PmMg(H3Pd)2

Alexandria ALEX

Alex-ID: agm007691233 · Space group: C2/m (#12)

Basic Information

Formula
PmMg(H3Pd)2
Alex-ID
agm007691233
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.37
ų
Cell a
3.7801
Å
Cell b
4.9858
Å
Cell c
6.4115
Å
α angle
104.94
°
β angle
89.97
°
γ angle
112.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmMg(H3Pd)2
Pm
1.00 · 10.0%
Mg
1.00 · 10.0%
H
6.00 · 60.0%
Pd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0923
eV/atom
Formation energy
-0.4021
eV/atom
Corrected total energy
-40.1908
eV
Raw total energy
-40.1908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.4512
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_391_spg1

Decomposition

PmH3 MgH6 Mg(HPd)2 PmH4Pd

Computed at

2024-03-10 18:15:17.602162

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: agm007691233).

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 agm007691233
data_agm007691233
_cell_length_a     3.78010
_cell_length_b     4.98575
_cell_length_c     6.41148
_cell_angle_alpha  104.94374
_cell_angle_beta   89.97253
_cell_angle_gamma  112.30118
_cell_volume       107.37278
_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
  Pm1 Pm 0.50000 0.00000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  H1 H 0.56670 0.13561 0.18290 1.00000
  H2 H 0.71975 0.43974 0.87322 1.00000
  H3 H 0.15756 0.31490 0.55299 1.00000
  H4 H 0.43330 0.86439 0.81710 1.00000
  H5 H 0.28025 0.56026 0.12678 1.00000
  H6 H 0.84244 0.68510 0.44701 1.00000
  Pd1 Pd 0.75971 0.51959 0.17468 1.00000
  Pd2 Pd 0.24029 0.48041 0.82532 1.00000
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