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Al(H2Pt)2

Alexandria ALEX

Alex-ID: agm007294049 · Space group: P2_1/m (#11)

Basic Information

Formula
Al(H2Pt)2
Alex-ID
agm007294049
Elements
3
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
133.05
ų
Cell a
6.3403
Å
Cell b
3.7576
Å
Cell c
5.5921
Å
α angle
87.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(H2Pt)2
Al
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1834
eV/atom
Formation energy
-0.1786
eV/atom
Corrected total energy
-60.2610
eV
Raw total energy
-60.2610
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
1.9176
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3946_spg20

Decomposition

H10Pt Al3Pt5 H2

Computed at

2024-02-08 07:42:49

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: agm007294049).

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 agm007294049
data_agm007294049
_cell_length_a     6.34027
_cell_length_b     3.75762
_cell_length_c     5.59213
_cell_angle_alpha  87.00996
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       133.04746
_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
  Al1 Al 0.25000 0.69778 0.41554 1.00000
  Al2 Al 0.75000 0.30222 0.58446 1.00000
  H1 H 0.00952 0.72954 0.14074 1.00000
  H2 H 0.49048 0.72954 0.14074 1.00000
  H3 H 0.99048 0.27046 0.85926 1.00000
  H4 H 0.50952 0.27046 0.85926 1.00000
  H5 H 0.25000 0.76216 0.78916 1.00000
  H6 H 0.75000 0.23784 0.21084 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.47269 0.23506 0.21062 1.00000
  Pt2 Pt 0.97269 0.76494 0.78938 1.00000
  Pt3 Pt 0.02731 0.23506 0.21062 1.00000
  Pt4 Pt 0.52731 0.76494 0.78938 1.00000
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