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MnSnH6Pd

Alexandria ALEX

Alex-ID: agm007665487 · Space group: P1 (#1)

Basic Information

Formula
MnSnH6Pd
Alex-ID
agm007665487
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
81.29
ų
Cell a
4.4809
Å
Cell b
5.3518
Å
Cell c
5.3807
Å
α angle
55.22
°
β angle
54.28
°
γ angle
56.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnSnH6Pd
Mn
1.00 · 11.1%
Sn
1.00 · 11.1%
H
6.00 · 66.7%
Pd
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0001
eV/atom
Corrected total energy
-37.8027
eV
Raw total energy
-37.8027
eV

Electronic Structure

Indirect band gap
0.2972
eV
Direct band gap
0.6127
eV
DOS at Fermi level
0.0579
Total magnetisation
1.0021
μB

Additional Information

Prototype ID

ABCD6_200_spg1

Decomposition

MnH2 SnPd H2

Computed at

2025-05-27 03:39:35

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: agm007665487).

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 agm007665487
data_agm007665487
_cell_length_a     4.48090
_cell_length_b     5.35182
_cell_length_c     5.38070
_cell_angle_alpha  55.22499
_cell_angle_beta   54.28065
_cell_angle_gamma  56.51643
_cell_volume       81.29107
_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 0.34667 0.49286 0.30815 1.00000
  Sn1 Sn 0.07030 0.11475 0.04381 1.00000
  H1 H 0.88059 0.67561 0.42623 1.00000
  H2 H 0.27112 0.60449 0.98701 1.00000
  H3 H 0.28803 0.68415 0.49103 1.00000
  H4 H 0.20519 0.17796 0.50025 1.00000
  H5 H 0.65663 0.20330 0.48967 1.00000
  H6 H 0.66613 0.65754 0.03643 1.00000
  Pd1 Pd 0.61510 0.38943 0.71747 1.00000
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