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Mn2AlH8Pd

Alexandria ALEX

Alex-ID: agm007614481 · Space group: P-1 (#2)

Basic Information

Formula
Mn2AlH8Pd
Alex-ID
agm007614481
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
84.87
ų
Cell a
4.6298
Å
Cell b
4.7156
Å
Cell c
4.6564
Å
α angle
66.34
°
β angle
69.70
°
γ angle
70.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2AlH8Pd
Mn
2.00 · 16.7%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1876
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-53.3095
eV
Raw total energy
-53.3095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
3.3384
Total magnetisation
4.3580
μB

Additional Information

Prototype ID

ABC2D8_1561_spg2

Decomposition

MnH2 AlPd H2

Computed at

2024-02-09 05:44:58

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: agm007614481).

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 agm007614481
data_agm007614481
_cell_length_a     4.62982
_cell_length_b     4.71564
_cell_length_c     4.65641
_cell_angle_alpha  66.34084
_cell_angle_beta   69.70317
_cell_angle_gamma  70.01709
_cell_volume       84.87293
_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 0.84048 0.45623 0.32053 1.00000
  Mn2 Mn 0.15952 0.54377 0.67947 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.44807 0.72548 0.34159 1.00000
  H2 H 0.65163 0.30043 0.17263 1.00000
  H3 H 0.55193 0.27452 0.65841 1.00000
  H4 H 0.86026 0.40235 0.69919 1.00000
  H5 H 0.13974 0.59765 0.30081 1.00000
  H6 H 0.82338 0.71437 0.93118 1.00000
  H7 H 0.17662 0.28563 0.06882 1.00000
  H8 H 0.34837 0.69957 0.82737 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
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