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Ba(Ac2Pt)2

Alexandria ALEX

Alex-ID: agm043103019 · Space group: R-3m (#166)

Basic Information

Formula
Ba(Ac2Pt)2
Alex-ID
agm043103019
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
296.05
ų
Cell a
17.7964
Å
Cell b
17.7964
Å
Cell c
17.7964
Å
α angle
14.22
°
β angle
14.22
°
γ angle
14.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2Pt)2
Ba
1.00 · 14.3%
Ac
4.00 · 57.1%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0213
eV/atom
Formation energy
-0.6775
eV/atom
Corrected total energy
-35.2747
eV
Raw total energy
-35.2747
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1594
eV
DOS at Fermi level
5.3000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_8_spg166

Decomposition

Ac7Pt3 Ac3Pt2 Ba

Computed at

2025-04-17 14:39:40

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: agm043103019).

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 agm043103019
data_agm043103019
_cell_length_a     17.79637
_cell_length_b     17.79637
_cell_length_c     17.79637
_cell_angle_alpha  14.21997
_cell_angle_beta   14.21997
_cell_angle_gamma  14.21997
_cell_volume       296.04997
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.86811 0.86811 0.86811 1.00000
  Ac2 Ac 0.73552 0.73552 0.73552 1.00000
  Ac3 Ac 0.26448 0.26448 0.26448 1.00000
  Ac4 Ac 0.13189 0.13189 0.13189 1.00000
  Pt1 Pt 0.56637 0.56637 0.56637 1.00000
  Pt2 Pt 0.43363 0.43363 0.43363 1.00000
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