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Ac4NiPt

Alexandria ALEX

Alex-ID: agm014331635 · Space group: P2/m (#10)

Basic Information

Formula
Ac4NiPt
Alex-ID
agm014331635
Elements
3
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
225.23
ų
Cell a
6.9634
Å
Cell b
4.3137
Å
Cell c
7.4980
Å
α angle
90.00
°
β angle
90.24
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac4NiPt
Ac
4.00 · 66.7%
Ni
1.00 · 16.7%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.4628
eV/atom
Corrected total energy
-31.0824
eV
Raw total energy
-31.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
5.4451
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

ABC4_834_spg123

Decomposition

Ac7Pt3 Ac2Ni AcNi

Computed at

2025-04-15 02:12:31

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: agm014331635).

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 agm014331635
data_agm014331635
_cell_length_a     6.96343
_cell_length_b     4.31375
_cell_length_c     7.49795
_cell_angle_alpha  90.00000
_cell_angle_beta   90.24458
_cell_angle_gamma  90.00000
_cell_volume       225.22501
_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 0.23556 0.00000 0.34059 1.00000
  Ac2 Ac 0.75823 0.50000 0.17310 1.00000
  Ac3 Ac 0.24177 0.50000 0.82690 1.00000
  Ac4 Ac 0.76444 0.00000 0.65941 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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