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MgAl2H6Pt

Alexandria ALEX

Alex-ID: agm007704186 · Space group: C2/c (#15)

Basic Information

Formula
MgAl2H6Pt
Alex-ID
agm007704186
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
251.71
ų
Cell a
6.8152
Å
Cell b
6.8152
Å
Cell c
5.6554
Å
α angle
85.35
°
β angle
85.35
°
γ angle
104.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl2H6Pt
Mg
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%
Pt
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1528
eV/atom
Formation energy
-0.2293
eV/atom
Corrected total energy
-73.8111
eV
Raw total energy
-73.8111
eV

Electronic Structure

Indirect band gap
0.6634
eV
Direct band gap
0.8364
eV
DOS at Fermi level
-0.0921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1970_spg15

Decomposition

MgH6 Al2Pt

Computed at

2024-02-09 06:57:01

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: agm007704186).

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 agm007704186
data_agm007704186
_cell_length_a     6.81523
_cell_length_b     6.81523
_cell_length_c     5.65539
_cell_angle_alpha  85.35287
_cell_angle_beta   85.35287
_cell_angle_gamma  104.80272
_cell_volume       251.71083
_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 0.82062 0.17938 0.25000 1.00000
  Mg2 Mg 0.17938 0.82062 0.75000 1.00000
  Al1 Al 0.67987 0.76978 0.99955 1.00000
  Al2 Al 0.23022 0.32013 0.50045 1.00000
  Al3 Al 0.32013 0.23022 0.00045 1.00000
  Al4 Al 0.76978 0.67987 0.49955 1.00000
  H1 H 0.00283 0.66839 0.53579 1.00000
  H2 H 0.33161 0.99717 0.96421 1.00000
  H3 H 0.99717 0.33161 0.46421 1.00000
  H4 H 0.66839 0.00283 0.03579 1.00000
  H5 H 0.92772 0.83320 0.90610 1.00000
  H6 H 0.16680 0.07228 0.59390 1.00000
  H7 H 0.07228 0.16680 0.09390 1.00000
  H8 H 0.83320 0.92772 0.40610 1.00000
  H9 H 0.81401 0.48088 0.14563 1.00000
  H10 H 0.51912 0.18599 0.35437 1.00000
  H11 H 0.18599 0.51912 0.85437 1.00000
  H12 H 0.48088 0.81401 0.64563 1.00000
  Pt1 Pt 0.56699 0.43301 0.25000 1.00000
  Pt2 Pt 0.43301 0.56699 0.75000 1.00000
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