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Sc2AlB2Ir3Os2

Alexandria ALEX

Alex-ID: agm010733387 · Space group: Pbam (#55)

Basic Information

Formula
Sc2AlB2Ir3Os2
Alex-ID
agm010733387
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
270.34
ų
Cell a
3.0109
Å
Cell b
9.5266
Å
Cell c
9.4249
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc2AlB2Ir3Os2
Sc
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
6.00 · 30.0%
Os
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0382
eV/atom
Formation energy
-0.7288
eV/atom
Corrected total energy
-172.1885
eV
Raw total energy
-172.1885
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0288
eV
DOS at Fermi level
10.2030
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Sc2AlB2Ir4Os ScB2Os ScOs2 Al4Ir3Os Os

Computed at

2024-12-20 20:45:57

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: agm010733387).

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 agm010733387
data_agm010733387
_cell_length_a     3.01093
_cell_length_b     9.52658
_cell_length_c     9.42491
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       270.34290
_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
  Sc1 Sc 0.00000 0.17883 0.67607 1.00000
  Sc2 Sc 0.00000 0.82117 0.32393 1.00000
  Sc3 Sc 0.00000 0.32117 0.17607 1.00000
  Sc4 Sc 0.00000 0.67883 0.82393 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.62998 0.12210 1.00000
  B2 B 0.00000 0.37002 0.87790 1.00000
  B3 B 0.00000 0.87002 0.62210 1.00000
  B4 B 0.00000 0.12998 0.37790 1.00000
  Ir1 Ir 0.50000 0.56781 0.28478 1.00000
  Ir2 Ir 0.50000 0.43219 0.71522 1.00000
  Ir3 Ir 0.50000 0.06781 0.21522 1.00000
  Ir4 Ir 0.50000 0.93219 0.78478 1.00000
  Ir5 Ir 0.50000 0.00000 0.50000 1.00000
  Ir6 Ir 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.50000 0.71588 0.56931 1.00000
  Os2 Os 0.50000 0.28412 0.43069 1.00000
  Os3 Os 0.50000 0.78412 0.06931 1.00000
  Os4 Os 0.50000 0.21588 0.93069 1.00000
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