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MnHPd4

Alexandria ALEX

Alex-ID: agm005928331 · Space group: C2/c (#15)

Basic Information

Formula
MnHPd4
Alex-ID
agm005928331
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
161.48
ų
Cell a
4.8507
Å
Cell b
4.7576
Å
Cell c
7.4171
Å
α angle
86.81
°
β angle
70.92
°
γ angle
90.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnHPd4
Mn
2.00 · 16.7%
H
2.00 · 16.7%
Pd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1018
eV/atom
Formation energy
-0.1097
eV/atom
Corrected total energy
-67.6776
eV
Raw total energy
-67.6776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
3.7975
Total magnetisation
9.6099
μB

Additional Information

Prototype ID

ABC4_1265_spg15

Decomposition

MnHPd3 MnPd5 HPd

Computed at

2023-07-10 02:57:24.870469

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: agm005928331).

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 agm005928331
data_agm005928331
_cell_length_a     4.85068
_cell_length_b     4.75760
_cell_length_c     7.41711
_cell_angle_alpha  86.81189
_cell_angle_beta   70.91682
_cell_angle_gamma  90.07600
_cell_volume       161.47743
_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 0.81787 0.25009 0.99979 1.00000
  Mn2 Mn 0.18213 0.74991 0.00021 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.56941 0.73130 0.19407 1.00000
  Pd2 Pd 0.76358 0.76868 0.80615 1.00000
  Pd3 Pd 0.43059 0.26870 0.80593 1.00000
  Pd4 Pd 0.23642 0.23132 0.19385 1.00000
  Pd5 Pd 0.96355 0.71652 0.38573 1.00000
  Pd6 Pd 0.34967 0.78339 0.61484 1.00000
  Pd7 Pd 0.03645 0.28348 0.61427 1.00000
  Pd8 Pd 0.65033 0.21661 0.38516 1.00000
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