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SrAc3Pt4

Alexandria ALEX

Alex-ID: agm006010405 · Space group: Cmmm (#65)

Basic Information

Formula
SrAc3Pt4
Alex-ID
agm006010405
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
238.01
ų
Cell a
4.3696
Å
Cell b
7.5952
Å
Cell c
7.5952
Å
α angle
70.77
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc3Pt4
Sr
1.00 · 12.5%
Ac
3.00 · 37.5%
Pt
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-1.0332
eV/atom
Corrected total energy
-46.6327
eV
Raw total energy
-46.6327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_12_spg65

Decomposition

SrAcPt2 AcPt

Computed at

2023-10-06 07:32:46.896116

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: agm006010405).

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 agm006010405
data_agm006010405
_cell_length_a     4.36962
_cell_length_b     7.59525
_cell_length_c     7.59524
_cell_angle_alpha  70.76970
_cell_angle_beta   89.98702
_cell_angle_gamma  89.98706
_cell_volume       238.00826
_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
  Sr1 Sr 0.49997 0.50014 0.99995 1.00000
  Ac1 Ac 0.49997 0.00014 0.49995 1.00000
  Ac2 Ac 0.99994 0.00009 0.99999 1.00000
  Ac3 Ac 0.99994 0.50010 0.49999 1.00000
  Pt1 Pt 0.99997 0.75725 0.74283 1.00000
  Pt2 Pt 0.50008 0.75323 0.25313 1.00000
  Pt3 Pt 0.99997 0.24302 0.25706 1.00000
  Pt4 Pt 0.49981 0.24696 0.74686 1.00000
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