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Fe2SbIrO8

Alexandria ALEX

Alex-ID: agm066067682 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Fe2SbIrO8
Alex-ID
agm066067682
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
135.13
ų
Cell a
4.6563
Å
Cell b
4.6563
Å
Cell c
6.2355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
91.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Fe2SbIrO8
Fe
2.00 · 16.7%
Sb
1.00 · 8.3%
Ir
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7043
eV/atom
Corrected total energy
-90.0265
eV
Raw total energy
-78.9422
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0137
eV
DOS at Fermi level
0.9922
Total magnetisation
8.1059
μB

Additional Information

Prototype ID

ABC2D8_198_spg10

Decomposition

Fe2SbIrO8

Computed at

2024-12-11 18:19:05

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: agm066067682).

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 agm066067682
data_agm066067682
_cell_length_a     4.65626
_cell_length_b     4.65626
_cell_length_c     6.23548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.71068
_cell_volume       135.12994
_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
  Fe1 Fe 0.00000 0.00000 0.25122 1.00000
  Fe2 Fe 0.00000 0.00000 0.74878 1.00000
  Sb1 Sb 0.50000 0.50000 0.00000 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  O1 O 0.69174 0.30826 0.74636 1.00000
  O2 O 0.20273 0.20273 0.50000 1.00000
  O3 O 0.30826 0.69174 0.74636 1.00000
  O4 O 0.30826 0.69174 0.25364 1.00000
  O5 O 0.79727 0.79727 0.50000 1.00000
  O6 O 0.69174 0.30826 0.25364 1.00000
  O7 O 0.19368 0.19368 0.00000 1.00000
  O8 O 0.80632 0.80632 0.00000 1.00000
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