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MnH7Pd4

Alexandria ALEX

Alex-ID: agm007337258 · Space group: Cm (#8)

Basic Information

Formula
MnH7Pd4
Alex-ID
agm007337258
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
125.00
ų
Cell a
6.8438
Å
Cell b
6.8438
Å
Cell c
7.4900
Å
α angle
63.26
°
β angle
63.26
°
γ angle
23.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH7Pd4
Mn
1.00 · 8.3%
H
7.00 · 58.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0902
eV/atom
Formation energy
-0.0601
eV/atom
Corrected total energy
-53.3404
eV
Raw total energy
-53.3404
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0553
eV
DOS at Fermi level
2.1363
Total magnetisation
4.0708
μB

Additional Information

Prototype ID

AB4C7_956_spg8

Decomposition

MnH2 MnHPd3 H4Pd

Computed at

2024-03-26 07:57:40.072274

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: agm007337258).

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 agm007337258
data_agm007337258
_cell_length_a     6.84381
_cell_length_b     6.84381
_cell_length_c     7.48998
_cell_angle_alpha  63.26476
_cell_angle_beta   63.26476
_cell_angle_gamma  23.65344
_cell_volume       124.99980
_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 0.01372 0.01372 0.09162 1.00000
  H1 H 0.01861 0.01861 0.80074 1.00000
  H2 H 0.87819 0.87819 0.34268 1.00000
  H3 H 0.19328 0.19328 0.55883 1.00000
  H4 H 0.72336 0.72336 0.28414 1.00000
  H5 H 0.17948 0.17948 0.88386 1.00000
  H6 H 0.55521 0.55521 0.20844 1.00000
  H7 H 0.84330 0.84330 0.85895 1.00000
  Pd1 Pd 0.30356 0.30356 0.30904 1.00000
  Pd2 Pd 0.66501 0.66501 0.72515 1.00000
  Pd3 Pd 0.70368 0.70368 0.06183 1.00000
  Pd4 Pd 0.42411 0.42411 0.87471 1.00000
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