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Mn(H2Pd)2

Alexandria ALEX

Alex-ID: agm006559654 · Space group: I4_1/amd (#141)

Basic Information

Formula
Mn(H2Pd)2
Alex-ID
agm006559654
Elements
3
Sites
14
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
126.57
ų
Cell a
5.5375
Å
Cell b
5.5361
Å
Cell c
5.8724
Å
α angle
121.92
°
β angle
121.95
°
γ angle
82.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(H2Pd)2
Mn
2.00 · 14.3%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1714
eV/atom
Formation energy
0.0255
eV/atom
Corrected total energy
-64.6719
eV
Raw total energy
-64.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
4.5956
Total magnetisation
7.7721
μB

Additional Information

Prototype ID

AB2C4_3562_spg43

Decomposition

MnH2 MnHPd3 H4Pd

Computed at

2024-02-27 17:31:37.957490

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: agm006559654).

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 agm006559654
data_agm006559654
_cell_length_a     5.53746
_cell_length_b     5.53614
_cell_length_c     5.87238
_cell_angle_alpha  121.91589
_cell_angle_beta   121.94718
_cell_angle_gamma  82.91117
_cell_volume       126.57300
_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
  Mn1 Mn 0.62468 0.87516 0.24996 1.00000
  Mn2 Mn 0.37532 0.12484 0.75004 1.00000
  H1 H 0.20110 0.71397 0.45744 1.00000
  H2 H 0.79890 0.28603 0.54256 1.00000
  H3 H 0.78610 0.29907 0.04252 1.00000
  H4 H 0.25612 0.24337 0.45743 1.00000
  H5 H 0.25675 0.24364 0.04256 1.00000
  H6 H 0.21390 0.70093 0.95748 1.00000
  H7 H 0.74388 0.75663 0.54257 1.00000
  H8 H 0.74325 0.75636 0.95744 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.00000 0.50000 0.50000 1.00000
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