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Ac2BePt6

Alexandria ALEX

Alex-ID: agm005809551 · Space group: R-3m (#166)

Basic Information

Formula
Ac2BePt6
Alex-ID
agm005809551
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
173.76
ų
Cell a
5.9512
Å
Cell b
5.9512
Å
Cell c
6.6564
Å
α angle
63.01
°
β angle
63.01
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2BePt6
Ac
2.00 · 22.2%
Be
1.00 · 11.1%
Pt
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0522
eV/atom
Formation energy
-0.8461
eV/atom
Corrected total energy
-56.0862
eV
Raw total energy
-56.0862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0339
eV
DOS at Fermi level
2.6115
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_322_spg12

Decomposition

AcPt3 AcBe2Pt3

Computed at

2023-07-06 12:07:24.156094

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: agm005809551).

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 agm005809551
data_agm005809551
_cell_length_a     5.95115
_cell_length_b     5.95115
_cell_length_c     6.65636
_cell_angle_alpha  63.01445
_cell_angle_beta   63.01445
_cell_angle_gamma  59.90512
_cell_volume       173.75561
_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 0.22943 0.22943 0.30943 1.00000
  Ac2 Ac 0.77057 0.77057 0.69057 1.00000
  Be1 Be 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.23570 0.23570 0.79816 1.00000
  Pt2 Pt 0.27047 0.76337 0.20113 1.00000
  Pt3 Pt 0.72953 0.23663 0.79887 1.00000
  Pt4 Pt 0.76337 0.27047 0.20113 1.00000
  Pt5 Pt 0.23663 0.72953 0.79887 1.00000
  Pt6 Pt 0.76430 0.76430 0.20184 1.00000
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