Navigation

HEAS Data Platform · Materials Science Database

Sr(AcPt3)2

Alexandria ALEX

Alex-ID: agm005597396 · Space group: P6/mmm (#191)

Basic Information

Formula
Sr(AcPt3)2
Alex-ID
agm005597396
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
221.28
ų
Cell a
4.1988
Å
Cell b
7.8008
Å
Cell c
7.8009
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(AcPt3)2
Sr
1.00 · 11.1%
Ac
2.00 · 22.2%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.9233
eV/atom
Corrected total energy
-54.7442
eV
Raw total energy
-54.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
7.3855
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_302_spg191

Decomposition

SrAc3Pt8 SrAcPt4

Computed at

2023-07-09 15:22:17.918742

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: agm005597396).

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 agm005597396
data_agm005597396
_cell_length_a     4.19878
_cell_length_b     7.80084
_cell_length_c     7.80086
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.27759
_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
  Sr1 Sr 0.00000 0.00000 1.00000 1.00000
  Ac1 Ac 0.00000 0.33333 0.66667 1.00000
  Ac2 Ac 1.00000 0.66667 0.33333 1.00000
  Pt1 Pt 0.50000 0.33367 0.33367 1.00000
  Pt2 Pt 0.50000 0.66633 0.66633 1.00000
  Pt3 Pt 0.50000 0.00000 0.66633 1.00000
  Pt4 Pt 0.50000 0.66633 1.00000 1.00000
  Pt5 Pt 0.50000 0.33367 0.00000 1.00000
  Pt6 Pt 0.50000 1.00000 0.33367 1.00000
Get direct link