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Ac2Be(Pt2Au)2

Alexandria ALEX

Alex-ID: agm004567136 · Space group: I4/mmm (#139)

Basic Information

Formula
Ac2Be(Pt2Au)2
Alex-ID
agm004567136
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
182.40
ų
Cell a
6.3260
Å
Cell b
6.3260
Å
Cell c
6.3260
Å
α angle
92.29
°
β angle
118.69
°
γ angle
118.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Be(Pt2Au)2
Ac
2.00 · 22.2%
Be
1.00 · 11.1%
Pt
4.00 · 44.4%
Au
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1441
eV/atom
Formation energy
-0.7112
eV/atom
Corrected total energy
-49.2510
eV
Raw total energy
-49.2510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

AcBe2Pt3 Ac3Pt8Au AcAu3

Computed at

2022-06-19 10:24:49.784179

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: agm004567136).

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 agm004567136
data_agm004567136
_cell_length_a     6.32599
_cell_length_b     6.32599
_cell_length_c     6.32599
_cell_angle_alpha  92.28887
_cell_angle_beta   118.68743
_cell_angle_gamma  118.68743
_cell_volume       182.40132
_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 0.50000 0.75000 0.25000 1.00000
  Ac2 Ac 0.50000 0.25000 0.75000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.74446 0.25554 1.00000
  Pt2 Pt 0.48892 0.74446 0.74446 1.00000
  Pt3 Pt 0.00000 0.25554 0.74446 1.00000
  Pt4 Pt 0.51108 0.25554 0.25554 1.00000
  Au1 Au 0.00000 0.71978 0.71978 1.00000
  Au2 Au 1.00000 0.28022 0.28022 1.00000
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