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Mn2(H2Pd)3

Alexandria ALEX

Alex-ID: agm006354591 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
Mn2(H2Pd)3
Alex-ID
agm006354591
Elements
3
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
196.71
ų
Cell a
4.9111
Å
Cell b
4.9111
Å
Cell c
9.8294
Å
α angle
75.65
°
β angle
75.65
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2(H2Pd)3
Mn
4.00 · 18.2%
H
12.00 · 54.5%
Pd
6.00 · 27.3%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.0604
eV/atom
Corrected total energy
-108.0408
eV
Raw total energy
-108.0407
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
7.8690
Total magnetisation
13.6128
μB

Additional Information

Prototype ID

A2B3C6_8_spg15

Decomposition

MnH2 MnHPd3 H4Pd

Computed at

2024-02-24 15:20:59

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: agm006354591).

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 agm006354591
data_agm006354591
_cell_length_a     4.91111
_cell_length_b     4.91111
_cell_length_c     9.82942
_cell_angle_alpha  75.64858
_cell_angle_beta   75.64858
_cell_angle_gamma  59.99321
_cell_volume       196.71204
_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 0.66656 0.16642 0.99952 1.00000
  Mn2 Mn 0.16642 0.66656 0.49952 1.00000
  Mn3 Mn 0.33344 0.83358 0.00048 1.00000
  Mn4 Mn 0.83358 0.33344 0.50048 1.00000
  H1 H 0.97753 0.79606 0.06531 1.00000
  H2 H 0.66249 0.47627 0.06571 1.00000
  H3 H 0.29582 0.16272 0.06573 1.00000
  H4 H 0.79606 0.97753 0.56531 1.00000
  H5 H 0.16272 0.29582 0.56573 1.00000
  H6 H 0.47627 0.66249 0.56571 1.00000
  H7 H 0.02247 0.20394 0.93469 1.00000
  H8 H 0.33751 0.52373 0.93429 1.00000
  H9 H 0.70418 0.83728 0.93427 1.00000
  H10 H 0.20394 0.02247 0.43469 1.00000
  H11 H 0.83728 0.70418 0.43427 1.00000
  H12 H 0.52373 0.33751 0.43429 1.00000
  Pd1 Pd 0.91937 0.74891 0.24979 1.00000
  Pd2 Pd 0.58232 0.41768 0.25000 1.00000
  Pd3 Pd 0.25109 0.08063 0.25021 1.00000
  Pd4 Pd 0.74891 0.91937 0.74979 1.00000
  Pd5 Pd 0.08063 0.25109 0.75021 1.00000
  Pd6 Pd 0.41768 0.58232 0.75000 1.00000
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