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AcSbPt3

Alexandria ALEX

Alex-ID: agm005806375 · Space group: I4mm (#107)

Basic Information

Formula
AcSbPt3
Alex-ID
agm005806375
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
111.29
ų
Cell a
4.3581
Å
Cell b
4.3586
Å
Cell c
6.6237
Å
α angle
70.72
°
β angle
70.71
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcSbPt3
Ac
1.00 · 20.0%
Sb
1.00 · 20.0%
Pt
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0783
eV/atom
Formation energy
-0.7703
eV/atom
Corrected total energy
-30.3463
eV
Raw total energy
-30.3463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
3.7920
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

Ac(SbPt)2 AcSbPt AcPt5

Computed at

2023-07-08 03:02:27.455626

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: agm005806375).

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 agm005806375
data_agm005806375
_cell_length_a     4.35814
_cell_length_b     4.35859
_cell_length_c     6.62371
_cell_angle_alpha  70.72478
_cell_angle_beta   70.70719
_cell_angle_gamma  89.84651
_cell_volume       111.29486
_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 0.37638 0.17982 0.95254 1.00000
  Sb1 Sb 0.02459 0.82782 0.65658 1.00000
  Pt1 Pt 0.65261 0.95564 0.40087 1.00000
  Pt2 Pt 0.15166 0.45572 0.40096 1.00000
  Pt3 Pt 0.80252 0.60618 0.10018 1.00000
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