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Mn(H4Pd3)2

Alexandria ALEX

Alex-ID: agm007349798 · Space group: P-1 (#2)

Basic Information

Formula
Mn(H4Pd3)2
Alex-ID
agm007349798
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
137.13
ų
Cell a
2.9978
Å
Cell b
6.9894
Å
Cell c
7.4959
Å
α angle
63.72
°
β angle
93.79
°
γ angle
80.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(H4Pd3)2
Mn
1.00 · 6.7%
H
8.00 · 53.3%
Pd
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
-0.1106
eV/atom
Corrected total energy
-67.9027
eV
Raw total energy
-67.9027
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
2.4836
Total magnetisation
4.4613
μB

Additional Information

Prototype ID

AB6C8_178_spg147

Decomposition

MnHPd3 H4Pd HPd

Computed at

2024-03-16 05:19:15.437203

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: agm007349798).

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 agm007349798
data_agm007349798
_cell_length_a     2.99781
_cell_length_b     6.98940
_cell_length_c     7.49595
_cell_angle_alpha  63.72166
_cell_angle_beta   93.79257
_cell_angle_gamma  80.44119
_cell_volume       137.13111
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.77433 0.96297 0.63601 1.00000
  H2 H 0.37666 0.68564 0.44537 1.00000
  H3 H 0.50062 0.29389 0.97833 1.00000
  H4 H 0.22567 0.03703 0.36399 1.00000
  H5 H 0.62334 0.31436 0.55463 1.00000
  H6 H 0.49938 0.70611 0.02167 1.00000
  H7 H 0.03811 0.39033 0.30244 1.00000
  H8 H 0.96189 0.60967 0.69756 1.00000
  Pd1 Pd 0.96913 0.72977 0.87492 1.00000
  Pd2 Pd 0.80373 0.85905 0.41427 1.00000
  Pd3 Pd 0.53047 0.44606 0.71735 1.00000
  Pd4 Pd 0.03087 0.27023 0.12508 1.00000
  Pd5 Pd 0.19627 0.14095 0.58573 1.00000
  Pd6 Pd 0.46953 0.55394 0.28265 1.00000
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