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MnH4PdRh2

Alexandria ALEX

Alex-ID: agm007117103 · Space group: C2 (#5)

Basic Information

Formula
MnH4PdRh2
Alex-ID
agm007117103
Elements
4
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
67.82
ų
Cell a
4.0187
Å
Cell b
4.0187
Å
Cell c
5.0721
Å
α angle
66.63
°
β angle
66.63
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnH4PdRh2
Mn
1.00 · 12.5%
H
4.00 · 50.0%
Pd
1.00 · 12.5%
Rh
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.1322
eV/atom
Corrected total energy
-43.0819
eV
Raw total energy
-43.0819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
6.1177
Total magnetisation
4.2185
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

MnHPd3 MnH3Rh2 MnH4Rh3 H8Rh3

Computed at

2024-03-15 18:06:35.572055

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: agm007117103).

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 agm007117103
data_agm007117103
_cell_length_a     4.01871
_cell_length_b     4.01871
_cell_length_c     5.07210
_cell_angle_alpha  66.63334
_cell_angle_beta   66.63334
_cell_angle_gamma  89.98509
_cell_volume       67.82008
_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 0.93008 0.06992 0.00000 1.00000
  H1 H 0.20372 0.36905 0.44638 1.00000
  H2 H 0.39412 0.07311 0.06970 1.00000
  H3 H 0.92689 0.60588 0.93030 1.00000
  H4 H 0.63095 0.79628 0.55362 1.00000
  Pd1 Pd 0.68098 0.31902 0.50000 1.00000
  Rh1 Rh 0.43178 0.56822 0.00000 1.00000
  Rh2 Rh 0.18074 0.81926 0.50000 1.00000
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