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Y2I2Br

Alexandria ALEX

Alex-ID: agm003404656 · Space group: C2/m (#12)

Basic Information

Formula
Y2I2Br
Alex-ID
agm003404656
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.80
ų
Cell a
5.9796
Å
Cell b
7.5493
Å
Cell c
8.5657
Å
α angle
113.84
°
β angle
90.00
°
γ angle
113.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2I2Br
Y
4.00 · 40.0%
I
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1588
eV/atom
Formation energy
-1.1049
eV/atom
Corrected total energy
-46.4475
eV
Raw total energy
-46.4475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1215
eV
DOS at Fermi level
3.2734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_44_spg12

Decomposition

YI2 Y2Br3 Y

Computed at

2022-02-09 20:02:31.809282

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: agm003404656).

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 agm003404656
data_agm003404656
_cell_length_a     5.97956
_cell_length_b     7.54930
_cell_length_c     8.56573
_cell_angle_alpha  113.84140
_cell_angle_beta   90.00000
_cell_angle_gamma  113.33048
_cell_volume       318.80285
_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
  Y1 Y 0.13642 0.27283 0.56001 1.00000
  Y2 Y 0.86358 0.72717 0.43999 1.00000
  Y3 Y 0.49564 0.99129 0.28541 1.00000
  Y4 Y 0.50436 0.00871 0.71459 1.00000
  I1 I 0.70547 0.41095 0.62895 1.00000
  I2 I 0.29453 0.58905 0.37105 1.00000
  I3 I 0.03849 0.07697 0.81970 1.00000
  I4 I 0.96151 0.92303 0.18030 1.00000
  Br1 Br 0.35428 0.70856 0.87960 1.00000
  Br2 Br 0.64572 0.29144 0.12040 1.00000
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