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Y(CdBr3)4

Alexandria ALEX

Alex-ID: agm099486038 · Space group: P1 (#1)

Basic Information

Formula
Y(CdBr3)4
Alex-ID
agm099486038
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
676.91
ų
Cell a
5.7960
Å
Cell b
10.7815
Å
Cell c
10.9350
Å
α angle
90.81
°
β angle
82.28
°
γ angle
91.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(CdBr3)4
Y
1.00 · 5.9%
Cd
4.00 · 23.5%
Br
12.00 · 70.6%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.9330
eV/atom
Corrected total energy
-46.0932
eV
Raw total energy
-46.0932
eV

Electronic Structure

Indirect band gap
0.5277
eV
Direct band gap
0.7174
eV
DOS at Fermi level
-0.0037
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB4C12_444_spg1

Decomposition

CdBr2 Br YBr3

Computed at

2025-04-13 08:45:25

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: agm099486038).

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 agm099486038
data_agm099486038
_cell_length_a     5.79595
_cell_length_b     10.78149
_cell_length_c     10.93503
_cell_angle_alpha  90.80849
_cell_angle_beta   82.28099
_cell_angle_gamma  91.30821
_cell_volume       676.90915
_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 0.73879 0.77612 0.22666 1.00000
  Cd1 Cd 0.60204 0.08711 0.95217 1.00000
  Cd2 Cd 0.72182 0.08269 0.59626 1.00000
  Cd3 Cd 0.63814 0.40793 0.80431 1.00000
  Cd4 Cd 0.85467 0.40931 0.46573 1.00000
  Br1 Br 0.77429 0.02553 0.15141 1.00000
  Br2 Br 0.44217 0.95816 0.77701 1.00000
  Br3 Br 0.71222 0.51779 0.27663 1.00000
  Br4 Br 0.42301 0.62157 0.87491 1.00000
  Br5 Br 0.83227 0.71114 0.97437 1.00000
  Br6 Br 0.70352 0.85583 0.47041 1.00000
  Br7 Br 0.40526 0.30162 0.00973 1.00000
  Br8 Br 0.46362 0.30254 0.60118 1.00000
  Br9 Br 0.24629 0.77366 0.21975 1.00000
  Br10 Br 0.97810 0.53759 0.65094 1.00000
  Br11 Br 0.02117 0.18619 0.41115 1.00000
  Br12 Br 0.94263 0.19524 0.78740 1.00000
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