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Al8MoPt2

Alexandria ALEX

Alex-ID: agm045187233 · Space group: Immm (#71)

Basic Information

Formula
Al8MoPt2
Alex-ID
agm045187233
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
173.43
ų
Cell a
7.3524
Å
Cell b
7.3524
Å
Cell c
7.3524
Å
α angle
149.44
°
β angle
119.63
°
γ angle
69.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8MoPt2
Al
8.00 · 72.7%
Mo
1.00 · 9.1%
Pt
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.5207
eV/atom
Corrected total energy
-58.6989
eV
Raw total energy
-58.6988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0972
eV
DOS at Fermi level
2.6731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_134_spg2

Decomposition

Al2Pt Al3Mo Al21Pt8

Computed at

2024-08-25 03:48:21.209102

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: agm045187233).

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 agm045187233
data_agm045187233
_cell_length_a     7.35241
_cell_length_b     7.35241
_cell_length_c     7.35241
_cell_angle_alpha  149.43777
_cell_angle_beta   119.63476
_cell_angle_gamma  69.17304
_cell_volume       173.42894
_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 0.60758 0.84006 0.76752 1.00000
  Al2 Al 0.92746 0.15994 0.76752 1.00000
  Al3 Al 0.34076 0.34076 0.00000 1.00000
  Al4 Al 0.20424 0.50000 0.70424 1.00000
  Al5 Al 0.65924 0.65924 0.00000 1.00000
  Al6 Al 0.07254 0.84006 0.23248 1.00000
  Al7 Al 0.39242 0.15994 0.23248 1.00000
  Al8 Al 0.79576 0.50000 0.29576 1.00000
  Mo1 Mo 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.82008 0.32008 0.50000 1.00000
  Pt2 Pt 0.17992 0.67992 0.50000 1.00000
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