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Mn2H2Pd3

Alexandria ALEX

Alex-ID: agm006283290 · Space group: C2/m (#12)

Basic Information

Formula
Mn2H2Pd3
Alex-ID
agm006283290
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
81.30
ų
Cell a
3.9135
Å
Cell b
4.8877
Å
Cell c
5.0431
Å
α angle
78.25
°
β angle
67.21
°
γ angle
66.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2H2Pd3
Mn
2.00 · 28.6%
H
2.00 · 28.6%
Pd
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0543
eV/atom
Formation energy
-0.1565
eV/atom
Corrected total energy
-41.4923
eV
Raw total energy
-41.4923
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
1.6659
Total magnetisation
8.8118
μB

Additional Information

Prototype ID

A2B2C3_1620_spg12

Decomposition

MnH2 MnHPd3 Mn4H3

Computed at

2024-02-20 01:14:25

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: agm006283290).

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 agm006283290
data_agm006283290
_cell_length_a     3.91347
_cell_length_b     4.88766
_cell_length_c     5.04311
_cell_angle_alpha  78.24505
_cell_angle_beta   67.21163
_cell_angle_gamma  66.30164
_cell_volume       81.30202
_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 0.58684 0.62258 0.20400 1.00000
  Mn2 Mn 0.41316 0.37742 0.79600 1.00000
  H1 H 0.26336 0.82654 0.64635 1.00000
  H2 H 0.73664 0.17346 0.35365 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.20042 0.21952 0.38014 1.00000
  Pd3 Pd 0.79958 0.78048 0.61986 1.00000
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