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Ba(Ac2Pt)4

Alexandria ALEX

Alex-ID: agm006044697 · Space group: C2/m (#12)

Basic Information

Formula
Ba(Ac2Pt)4
Alex-ID
agm006044697
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
531.86
ų
Cell a
4.4445
Å
Cell b
11.0650
Å
Cell c
11.3317
Å
α angle
81.47
°
β angle
78.69
°
γ angle
78.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(Ac2Pt)4
Ba
1.00 · 7.7%
Ac
8.00 · 61.5%
Pt
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0320
eV/atom
Formation energy
-0.7205
eV/atom
Corrected total energy
-68.5092
eV
Raw total energy
-68.5092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0700
eV
DOS at Fermi level
12.6355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1_spg8

Decomposition

Ac7Pt3 Ac3Pt2 Ba

Computed at

2023-08-30 06:00:24.921878

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: agm006044697).

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 agm006044697
data_agm006044697
_cell_length_a     4.44447
_cell_length_b     11.06502
_cell_length_c     11.33170
_cell_angle_alpha  81.46572
_cell_angle_beta   78.69056
_cell_angle_gamma  78.41425
_cell_volume       531.85867
_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 0.51575 0.00165 0.96685 1.00000
  Ac1 Ac 0.14521 0.32940 0.38017 1.00000
  Ac2 Ac 0.55812 0.65910 0.22467 1.00000
  Ac3 Ac 0.47331 0.34426 0.70911 1.00000
  Ac4 Ac 0.88618 0.67405 0.55360 1.00000
  Ac5 Ac 0.84682 0.99525 0.31112 1.00000
  Ac6 Ac 0.22416 0.65923 0.89244 1.00000
  Ac7 Ac 0.18459 0.00819 0.62263 1.00000
  Ac8 Ac 0.80728 0.34415 0.04130 1.00000
  Pt1 Pt 0.37034 0.83147 0.42784 1.00000
  Pt2 Pt 0.84971 0.50485 0.79574 1.00000
  Pt3 Pt 0.18174 0.49852 0.13801 1.00000
  Pt4 Pt 0.66108 0.17196 0.50588 1.00000
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