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ScIr2Br

Alexandria ALEX

Alex-ID: agm002886702 · Space group: I-42d (#122)

Basic Information

Formula
ScIr2Br
Alex-ID
agm002886702
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
148.45
ų
Cell a
3.8577
Å
Cell b
3.8577
Å
Cell c
10.3417
Å
α angle
79.25
°
β angle
79.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ScIr2Br
Sc
2.00 · 25.0%
Ir
4.00 · 50.0%
Br
2.00 · 25.0%

Energy & Stability

Energy above hull
1.1061
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-50.4547
eV
Raw total energy
-50.4547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
11.0013
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

ScIr2 ScIr7 ScBr3

Computed at

2023-03-26 18:08:12.196121

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: agm002886702).

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 agm002886702
data_agm002886702
_cell_length_a     3.85772
_cell_length_b     3.85772
_cell_length_c     10.34168
_cell_angle_alpha  79.25064
_cell_angle_beta   79.25064
_cell_angle_gamma  90.00000
_cell_volume       148.45421
_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 0.50000 0.50000 0.00000 1.00000
  Sc2 Sc 0.25000 0.75000 0.50000 1.00000
  Ir1 Ir 0.58914 0.12500 0.25000 1.00000
  Ir2 Ir 0.16086 0.62500 0.25000 1.00000
  Ir3 Ir 0.37500 0.41086 0.75000 1.00000
  Ir4 Ir 0.87500 0.83914 0.75000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.75000 0.25000 0.50000 1.00000
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