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MgAlH5Pt2

Alexandria ALEX

Alex-ID: agm007140040 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
MgAlH5Pt2
Alex-ID
agm007140040
Elements
4
Sites
9
Space group
Cm (#8)
Crystal system
monoclinic
Volume
95.96
ų
Cell a
4.7535
Å
Cell b
4.7535
Å
Cell c
9.0413
Å
α angle
56.20
°
β angle
56.20
°
γ angle
35.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAlH5Pt2
Mg
1.00 · 11.1%
Al
1.00 · 11.1%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-35.5322
eV
Raw total energy
-35.5322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4855
eV
DOS at Fermi level
0.7455
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_675_spg1

Decomposition

Mg3AlPt4 MgH6Pt AlPt

Computed at

2024-01-27 18:56:09.067501

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: agm007140040).

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 agm007140040
data_agm007140040
_cell_length_a     4.75347
_cell_length_b     4.75347
_cell_length_c     9.04134
_cell_angle_alpha  56.20389
_cell_angle_beta   56.20389
_cell_angle_gamma  35.34866
_cell_volume       95.96192
_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
  Mg1 Mg 0.95240 0.95240 0.50595 1.00000
  Al1 Al 0.51680 0.51680 0.78740 1.00000
  H1 H 0.23700 0.23700 0.22870 1.00000
  H2 H 0.74724 0.74724 0.93069 1.00000
  H3 H 0.62412 0.62412 0.52399 1.00000
  H4 H 0.40810 0.40810 0.32875 1.00000
  H5 H 0.99120 0.99120 0.06717 1.00000
  Pt1 Pt 0.80748 0.80748 0.29497 1.00000
  Pt2 Pt 0.21565 0.21565 0.83238 1.00000
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