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Y4BCl5

Alexandria ALEX

Alex-ID: agm013676027 · Space group: Cmmm (#65)

Basic Information

Formula
Y4BCl5
Alex-ID
agm013676027
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
282.68
ų
Cell a
9.5877
Å
Cell b
9.5877
Å
Cell c
7.8534
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4BCl5
Y
4.00 · 40.0%
B
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-1.9400
eV/atom
Corrected total energy
-58.1985
eV
Raw total energy
-58.1985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
3.0186
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_9_spg12

Decomposition

Y4BCl6 Y3BCl3 Y

Computed at

2024-09-25 16:09:35.469717

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: agm013676027).

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 agm013676027
data_agm013676027
_cell_length_a     9.58774
_cell_length_b     9.58774
_cell_length_c     7.85338
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.94766
_cell_volume       282.68352
_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 0.12979 0.87021 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.21919 1.00000
  Y3 Y 0.87021 0.12979 0.00000 1.00000
  Y4 Y 0.50000 0.50000 0.78081 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.65199 0.34801 0.24205 1.00000
  Cl2 Cl 0.65199 0.34801 0.75795 1.00000
  Cl3 Cl 0.34801 0.65199 0.24205 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
  Cl5 Cl 0.34801 0.65199 0.75795 1.00000
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