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MgAl(H4Pt)2

Alexandria ALEX

Alex-ID: agm007752107 · Space group: P1 (#1)

Basic Information

Formula
MgAl(H4Pt)2
Alex-ID
agm007752107
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
113.19
ų
Cell a
3.8701
Å
Cell b
4.7944
Å
Cell c
6.5698
Å
α angle
97.55
°
β angle
101.61
°
γ angle
104.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgAl(H4Pt)2
Mg
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.2398
eV/atom
Corrected total energy
-46.3112
eV
Raw total energy
-46.3112
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.2555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1933_spg1

Decomposition

MgH6Pt H2 AlPt

Computed at

2024-02-08 07:24:12

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: agm007752107).

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 agm007752107
data_agm007752107
_cell_length_a     3.87007
_cell_length_b     4.79437
_cell_length_c     6.56979
_cell_angle_alpha  97.55144
_cell_angle_beta   101.61087
_cell_angle_gamma  104.93344
_cell_volume       113.18848
_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 0.94283 0.77860 0.21914 1.00000
  Al1 Al 0.69142 0.33262 0.75707 1.00000
  H1 H 0.38007 0.91036 0.10309 1.00000
  H2 H 0.52459 0.44734 0.01434 1.00000
  H3 H 0.99118 0.23871 0.21251 1.00000
  H4 H 0.65330 0.00481 0.82537 1.00000
  H5 H 0.60163 0.33943 0.44943 1.00000
  H6 H 0.03848 0.82848 0.77259 1.00000
  H7 H 0.98271 0.01692 0.52723 1.00000
  H8 H 0.29539 0.68890 0.44582 1.00000
  Pt1 Pt 0.31919 0.66904 0.88531 1.00000
  Pt2 Pt 0.11744 0.34646 0.47011 1.00000
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