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CaY2Br8

Alexandria ALEX

Alex-ID: agm003513992 · Space group: C2/m (#12)

Basic Information

Formula
CaY2Br8
Alex-ID
agm003513992
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
528.29
ų
Cell a
7.2871
Å
Cell b
8.9484
Å
Cell c
8.9484
Å
α angle
66.62
°
β angle
82.08
°
γ angle
82.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaY2Br8
Ca
1.00 · 9.1%
Y
2.00 · 18.2%
Br
8.00 · 72.7%

Energy & Stability

Energy above hull
0.1627
eV/atom
Formation energy
-1.7690
eV/atom
Corrected total energy
-47.7697
eV
Raw total energy
-47.7697
eV

Electronic Structure

Indirect band gap
3.9087
eV
Direct band gap
3.9274
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C8_258_spg12

Decomposition

YBr3 CaBr2

Computed at

2022-03-13 21:12:26.863542

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: agm003513992).

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 agm003513992
data_agm003513992
_cell_length_a     7.28714
_cell_length_b     8.94840
_cell_length_c     8.94840
_cell_angle_alpha  66.62448
_cell_angle_beta   82.08439
_cell_angle_gamma  82.08439
_cell_volume       528.29414
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.34972 0.18132 0.18132 1.00000
  Y2 Y 0.65028 0.81868 0.81868 1.00000
  Br1 Br 0.78473 0.11326 0.71357 1.00000
  Br2 Br 0.21527 0.28643 0.88674 1.00000
  Br3 Br 0.72482 0.16852 0.16852 1.00000
  Br4 Br 0.27518 0.83148 0.83148 1.00000
  Br5 Br 0.78473 0.71357 0.11326 1.00000
  Br6 Br 0.21527 0.88674 0.28643 1.00000
  Br7 Br 0.21186 0.35256 0.35256 1.00000
  Br8 Br 0.78814 0.64744 0.64744 1.00000
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