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SrAc2IrPt

Alexandria ALEX

Alex-ID: agm005014485 · Space group: Cmcm (#63)

Basic Information

Formula
SrAc2IrPt
Alex-ID
agm005014485
Elements
4
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
347.19
ų
Cell a
6.0663
Å
Cell b
6.1162
Å
Cell c
9.8498
Å
α angle
71.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrAc2IrPt
Sr
2.00 · 20.0%
Ac
4.00 · 40.0%
Ir
2.00 · 20.0%
Pt
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.6934
eV/atom
Corrected total energy
-56.6451
eV
Raw total energy
-56.6451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
4.6332
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1756_spg11

Decomposition

Ac8IrPt6 AcIr Ac8Ir4Pt Sr7Pt3

Computed at

2022-08-04 22:19:30.787956

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: agm005014485).

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 agm005014485
data_agm005014485
_cell_length_a     6.06633
_cell_length_b     6.11618
_cell_length_c     9.84981
_cell_angle_alpha  71.81079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.19346
_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 0.75000 0.41281 0.17551 1.00000
  Sr2 Sr 0.25000 0.58719 0.82449 1.00000
  Ac1 Ac 0.75000 0.07936 0.84193 1.00000
  Ac2 Ac 0.25000 0.92064 0.15807 1.00000
  Ac3 Ac 0.25000 0.23565 0.52932 1.00000
  Ac4 Ac 0.75000 0.76435 0.47068 1.00000
  Ir1 Ir 0.25000 0.07670 0.84474 1.00000
  Ir2 Ir 0.75000 0.92330 0.15526 1.00000
  Pt1 Pt 0.75000 0.24445 0.51041 1.00000
  Pt2 Pt 0.25000 0.75555 0.48959 1.00000
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