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MnAlH6Pt

Alexandria ALEX

Alex-ID: agm007663553 · Space group: P1 (#1)

Basic Information

Formula
MnAlH6Pt
Alex-ID
agm007663553
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
77.75
ų
Cell a
4.4713
Å
Cell b
5.1363
Å
Cell c
4.2444
Å
α angle
112.17
°
β angle
113.84
°
γ angle
97.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnAlH6Pt
Mn
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1989
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-38.9939
eV
Raw total energy
-38.9939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
1.6289
Total magnetisation
1.4271
μB

Additional Information

Prototype ID

ABCD6_82_spg1

Decomposition

MnH2 H2 AlPt

Computed at

2024-02-08 23:01:38

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: agm007663553).

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 agm007663553
data_agm007663553
_cell_length_a     4.47128
_cell_length_b     5.13627
_cell_length_c     4.24442
_cell_angle_alpha  112.17324
_cell_angle_beta   113.83928
_cell_angle_gamma  97.60957
_cell_volume       77.75349
_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 0.00806 0.94877 0.97767 1.00000
  Al1 Al 0.31742 0.88445 0.57674 1.00000
  H1 H 0.28113 0.21801 0.99285 1.00000
  H2 H 0.74687 0.13416 0.83101 1.00000
  H3 H 0.88036 0.65031 0.53927 1.00000
  H4 H 0.78881 0.66868 0.01322 1.00000
  H5 H 0.14033 0.22484 0.44549 1.00000
  H6 H 0.32236 0.82408 0.11237 1.00000
  Pt1 Pt 0.51484 0.44664 0.51129 1.00000
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