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Sr(Fe4Ir)2

Alexandria ALEX

Alex-ID: agm012825403 · Space group: Cmmm (#65)

Basic Information

Formula
Sr(Fe4Ir)2
Alex-ID
agm012825403
Elements
3
Sites
11
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.56
ų
Cell a
9.7827
Å
Cell b
9.7827
Å
Cell c
4.1635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
24.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(Fe4Ir)2
Sr
1.00 · 9.1%
Fe
8.00 · 72.7%
Ir
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1944
eV/atom
Formation energy
0.1231
eV/atom
Corrected total energy
-85.7592
eV
Raw total energy
-85.7592
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
11.5979
Total magnetisation
21.1536
μB

Additional Information

Prototype ID

AB2C8_296_spg12

Decomposition

SrIr2 Fe

Computed at

2024-06-03 22:27:23.504183

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: agm012825403).

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 agm012825403
data_agm012825403
_cell_length_a     9.78266
_cell_length_b     9.78266
_cell_length_c     4.16352
_cell_angle_alpha  89.99574
_cell_angle_beta   89.99574
_cell_angle_gamma  24.07793
_cell_volume       162.55926
_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 0.50000 0.50000 0.50000 1.00000
  Fe1 Fe 0.63824 0.63824 0.99992 1.00000
  Fe2 Fe 0.28806 0.28806 0.50005 1.00000
  Fe3 Fe 0.21505 0.21505 0.99999 1.00000
  Fe4 Fe 0.06719 0.06719 0.99996 1.00000
  Fe5 Fe 0.78495 0.78495 0.00001 1.00000
  Fe6 Fe 0.71194 0.71194 0.49995 1.00000
  Fe7 Fe 0.36176 0.36176 0.00008 1.00000
  Fe8 Fe 0.93281 0.93281 0.00004 1.00000
  Ir1 Ir 0.13465 0.13465 0.49995 1.00000
  Ir2 Ir 0.86535 0.86535 0.50005 1.00000
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