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AcPt2

Alexandria ALEX

Alex-ID: agm070370770 · Space group: I4_1/amd (#141)

Basic Information

Formula
AcPt2
Alex-ID
agm070370770
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
150.18
ų
Cell a
8.7929
Å
Cell b
8.7929
Å
Cell c
8.7929
Å
α angle
151.94
°
β angle
151.94
°
γ angle
40.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPt2
Ac
2.00 · 33.3%
Pt
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.9874
eV/atom
Corrected total energy
-38.4933
eV
Raw total energy
-38.4933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0852
eV
DOS at Fermi level
2.9449
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

AcPt2

Computed at

2024-08-04 18:06:02.024131

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: agm070370770).

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 agm070370770
data_agm070370770
_cell_length_a     8.79294
_cell_length_b     8.79294
_cell_length_c     8.79294
_cell_angle_alpha  151.93508
_cell_angle_beta   151.93508
_cell_angle_gamma  40.10811
_cell_volume       150.18277
_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 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.92096 0.92096 0.00000 1.00000
  Pt2 Pt 0.07904 0.07904 0.00000 1.00000
  Pt3 Pt 0.82904 0.32904 0.50000 1.00000
  Pt4 Pt 0.67096 0.17096 0.50000 1.00000
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