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Y5(HCl)2

Alexandria ALEX

Alex-ID: agm007229208 · Space group: Cc (#9)

Basic Information

Formula
Y5(HCl)2
Alex-ID
agm007229208
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
435.93
ų
Cell a
9.4804
Å
Cell b
9.4804
Å
Cell c
5.8040
Å
α angle
72.28
°
β angle
72.28
°
γ angle
63.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y5(HCl)2
Y
10.00 · 55.6%
H
4.00 · 22.2%
Cl
4.00 · 22.2%

Energy & Stability

Energy above hull
0.2439
eV/atom
Formation energy
-0.8761
eV/atom
Corrected total energy
-98.3745
eV
Raw total energy
-98.3745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
13.0921
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_203_spg46

Decomposition

YHCl Y

Computed at

2024-07-09 14:33:20.147118

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: agm007229208).

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 agm007229208
data_agm007229208
_cell_length_a     9.48036
_cell_length_b     9.48036
_cell_length_c     5.80402
_cell_angle_alpha  72.27624
_cell_angle_beta   72.27624
_cell_angle_gamma  63.50864
_cell_volume       435.92920
_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 0.66743 0.80617 0.47803 1.00000
  Y2 Y 0.33658 0.19285 0.45367 1.00000
  Y3 Y 0.80617 0.66743 0.97803 1.00000
  Y4 Y 0.19285 0.33658 0.95367 1.00000
  Y5 Y 0.60560 0.12313 0.84051 1.00000
  Y6 Y 0.39273 0.87860 0.07395 1.00000
  Y7 Y 0.12313 0.60560 0.34051 1.00000
  Y8 Y 0.87860 0.39273 0.57395 1.00000
  Y9 Y 0.55956 0.44088 0.21281 1.00000
  Y10 Y 0.44088 0.55956 0.71281 1.00000
  H1 H 0.38402 0.11408 0.10637 1.00000
  H2 H 0.11408 0.38402 0.60637 1.00000
  H3 H 0.65047 0.34977 0.57916 1.00000
  H4 H 0.34977 0.65047 0.07916 1.00000
  Cl1 Cl 0.67710 0.10383 0.31918 1.00000
  Cl2 Cl 0.32132 0.89586 0.60032 1.00000
  Cl3 Cl 0.10383 0.67710 0.81918 1.00000
  Cl4 Cl 0.89586 0.32132 0.10032 1.00000
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