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AcCu(SnPt2)2

Alexandria ALEX

Alex-ID: agm004789730 · Space group: R-3m (#166)

Basic Information

Formula
AcCu(SnPt2)2
Alex-ID
agm004789730
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
162.50
ų
Cell a
4.4893
Å
Cell b
4.4893
Å
Cell c
9.6646
Å
α angle
76.57
°
β angle
76.57
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCu(SnPt2)2
Ac
1.00 · 12.5%
Cu
1.00 · 12.5%
Sn
2.00 · 25.0%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0895
eV/atom
Formation energy
-0.6101
eV/atom
Corrected total energy
-45.5071
eV
Raw total energy
-45.5071
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4860
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_337_spg166

Decomposition

Ac3Sn3Pt8 AcCu2Pt3 Ac(SnPt)2 SnPt

Computed at

2022-07-14 08:42:56.848185

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: agm004789730).

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 agm004789730
data_agm004789730
_cell_length_a     4.48931
_cell_length_b     4.48931
_cell_length_c     9.66457
_cell_angle_alpha  76.57007
_cell_angle_beta   76.57007
_cell_angle_gamma  60.00000
_cell_volume       162.50387
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Sn1 Sn 0.76313 0.76313 0.71060 1.00000
  Sn2 Sn 0.23687 0.23687 0.28940 1.00000
  Pt1 Pt 0.40431 0.40431 0.78708 1.00000
  Pt2 Pt 0.86195 0.86195 0.41414 1.00000
  Pt3 Pt 0.13805 0.13805 0.58586 1.00000
  Pt4 Pt 0.59569 0.59569 0.21292 1.00000
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