Navigation

HEAS Data Platform · Materials Science Database

Al8Ni3Pt2

Alexandria ALEX

Alex-ID: agm016579063 · Space group: Cmmm (#65)

Basic Information

Formula
Al8Ni3Pt2
Alex-ID
agm016579063
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
198.80
ų
Cell a
7.2102
Å
Cell b
7.2102
Å
Cell c
4.0948
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8Ni3Pt2
Al
8.00 · 61.5%
Ni
3.00 · 23.1%
Pt
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0501
eV/atom
Formation energy
-0.6959
eV/atom
Corrected total energy
-68.5394
eV
Raw total energy
-68.5394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
5.0817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_140_spg12

Decomposition

Al3Ni2 Al3Pt2 Al2Pt

Computed at

2025-02-04 06:49:35

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: agm016579063).

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 agm016579063
data_agm016579063
_cell_length_a     7.21020
_cell_length_b     7.21020
_cell_length_c     4.09483
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.95129
_cell_volume       198.80323
_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 0.61603 0.38397 0.50000 1.00000
  Al2 Al 0.38397 0.61603 0.50000 1.00000
  Al3 Al 0.12427 0.87573 0.50000 1.00000
  Al4 Al 0.87573 0.12427 0.50000 1.00000
  Al5 Al 0.62357 0.86345 0.00000 1.00000
  Al6 Al 0.13655 0.37643 0.00000 1.00000
  Al7 Al 0.86345 0.62357 0.00000 1.00000
  Al8 Al 0.37643 0.13655 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.24416 0.24416 0.50000 1.00000
  Ni3 Ni 0.75584 0.75584 0.50000 1.00000
  Pt1 Pt 0.24965 0.75035 0.00000 1.00000
  Pt2 Pt 0.75035 0.24965 0.00000 1.00000
Get direct link