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Ac16Ni5Pt3

Alexandria ALEX

Alex-ID: agm008459933 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Ac16Ni5Pt3
Alex-ID
agm008459933
Elements
3
Sites
24
Space group
Cm (#8)
Crystal system
monoclinic
Volume
894.20
ų
Cell a
8.6202
Å
Cell b
8.6202
Å
Cell c
13.9024
Å
α angle
89.90
°
β angle
89.90
°
γ angle
59.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac16Ni5Pt3
Ac
16.00 · 66.7%
Ni
5.00 · 20.8%
Pt
3.00 · 12.5%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.3764
eV/atom
Corrected total energy
-121.9515
eV
Raw total energy
-121.9515
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
27.0621
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A3B5C16_2_spg8

Decomposition

Ac7Pt3 Ac2Ni AcNi

Computed at

2024-05-09 02:52:04.794661

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: agm008459933).

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 agm008459933
data_agm008459933
_cell_length_a     8.62019
_cell_length_b     8.62019
_cell_length_c     13.90241
_cell_angle_alpha  89.89911
_cell_angle_beta   89.89911
_cell_angle_gamma  59.95019
_cell_volume       894.20085
_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
  Ac1 Ac 0.32780 0.84265 0.40786 1.00000
  Ac2 Ac 0.51050 0.51050 0.65857 1.00000
  Ac3 Ac 0.66210 0.66210 0.90212 1.00000
  Ac4 Ac 0.00369 0.00369 0.66766 1.00000
  Ac5 Ac 0.00441 0.00441 0.16471 1.00000
  Ac6 Ac 0.84265 0.32780 0.40786 1.00000
  Ac7 Ac 0.50249 0.98262 0.65891 1.00000
  Ac8 Ac 0.98262 0.50249 0.65891 1.00000
  Ac9 Ac 0.16304 0.16304 0.90491 1.00000
  Ac10 Ac 0.83345 0.83345 0.41052 1.00000
  Ac11 Ac 0.01994 0.48543 0.15552 1.00000
  Ac12 Ac 0.48543 0.01994 0.15552 1.00000
  Ac13 Ac 0.32863 0.32863 0.40505 1.00000
  Ac14 Ac 0.17207 0.66950 0.90649 1.00000
  Ac15 Ac 0.49281 0.49281 0.15563 1.00000
  Ac16 Ac 0.66950 0.17207 0.90649 1.00000
  Ni1 Ni 0.33417 0.83226 0.78320 1.00000
  Ni2 Ni 0.66578 0.66578 0.52826 1.00000
  Ni3 Ni 0.83226 0.33417 0.78320 1.00000
  Ni4 Ni 0.16758 0.16758 0.28205 1.00000
  Ni5 Ni 0.33333 0.33333 0.02544 1.00000
  Pt1 Pt 0.83299 0.83299 0.78567 1.00000
  Pt2 Pt 0.16649 0.66643 0.28495 1.00000
  Pt3 Pt 0.66643 0.16649 0.28495 1.00000
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