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AlMo(H4Pt)2

Alexandria ALEX

Alex-ID: agm007477446 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
AlMo(H4Pt)2
Alex-ID
agm007477446
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.42
ų
Cell a
4.2555
Å
Cell b
4.5206
Å
Cell c
6.3470
Å
α angle
100.28
°
β angle
85.86
°
γ angle
82.13
°

Composition

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

Energy & Stability

Energy above hull
0.3144
eV/atom
Formation energy
0.0884
eV/atom
Corrected total energy
-51.6102
eV
Raw total energy
-51.6102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0806
eV
DOS at Fermi level
2.8595
Total magnetisation
1.2353
μB

Additional Information

Prototype ID

ABC2D8_372_spg12

Decomposition

Mo2H3 Al3Pt5 H2 MoPt

Computed at

2024-02-08 03:57:05

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: agm007477446).

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 agm007477446
data_agm007477446
_cell_length_a     4.25554
_cell_length_b     4.52057
_cell_length_c     6.34696
_cell_angle_alpha  100.27981
_cell_angle_beta   85.86476
_cell_angle_gamma  82.13349
_cell_volume       118.42383
_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 0.00000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.00000 0.50000 1.00000
  H1 H 0.76514 0.20852 0.30980 1.00000
  H2 H 0.77399 0.65120 0.07168 1.00000
  H3 H 0.23486 0.79148 0.69020 1.00000
  H4 H 0.22601 0.34880 0.92832 1.00000
  H5 H 0.76119 0.75900 0.64988 1.00000
  H6 H 0.23881 0.24100 0.35012 1.00000
  H7 H 0.68894 0.31270 0.66774 1.00000
  H8 H 0.31106 0.68730 0.33226 1.00000
  Pt1 Pt 0.48350 0.06484 0.78723 1.00000
  Pt2 Pt 0.51650 0.93516 0.21277 1.00000
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