Navigation

HEAS Data Platform · Materials Science Database

Ac2NiSnPt6

Alexandria ALEX

Alex-ID: agm004925614 · Space group: C2/m (#12)

Basic Information

Formula
Ac2NiSnPt6
Alex-ID
agm004925614
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
220.62
ų
Cell a
5.5539
Å
Cell b
8.7701
Å
Cell c
6.9253
Å
α angle
50.11
°
β angle
66.35
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2NiSnPt6
Ac
2.00 · 20.0%
Ni
1.00 · 10.0%
Sn
1.00 · 10.0%
Pt
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0842
eV/atom
Formation energy
-0.7250
eV/atom
Corrected total energy
-61.7818
eV
Raw total energy
-61.7818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0481
eV
DOS at Fermi level
5.2505
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D6_393_spg12

Decomposition

Ac2Pt7 Ac3Sn3Pt8 AcNi2Pt3 AcPt5

Computed at

2022-07-27 18:44:33.746508

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: agm004925614).

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 agm004925614
data_agm004925614
_cell_length_a     5.55394
_cell_length_b     8.77007
_cell_length_c     6.92532
_cell_angle_alpha  50.10698
_cell_angle_beta   66.35398
_cell_angle_gamma  90.00497
_cell_volume       220.61658
_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 0.73629 0.19808 0.52761 1.00000
  Ac2 Ac 0.26371 0.80192 0.47238 1.00000
  Ni1 Ni 1.00000 1.00000 0.00000 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.24543 0.39317 0.50970 1.00000
  Pt2 Pt 0.75160 0.75051 0.00977 1.00000
  Pt3 Pt 0.23870 0.75041 0.01018 1.00000
  Pt4 Pt 0.76130 0.24959 0.98982 1.00000
  Pt5 Pt 0.24839 0.24949 0.99023 1.00000
  Pt6 Pt 0.75457 0.60683 0.49030 1.00000
Get direct link