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DyCl3

Alexandria ALEX

Alex-ID: agm071345596 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
DyCl3
Alex-ID
agm071345596
Elements
2
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,452.65
ų
Cell a
11.3254
Å
Cell b
11.3254
Å
Cell c
11.3254
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyCl3
Dy
8.00 · 25.0%
Cl
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-2.7242
eV/atom
Corrected total energy
-154.0969
eV
Raw total energy
-154.0969
eV

Electronic Structure

Indirect band gap
4.7257
eV
Direct band gap
4.7564
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5244_spg214

Decomposition

DyCl3

Computed at

2024-09-09 12:32:57.995092

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: agm071345596).

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 agm071345596
data_agm071345596
_cell_length_a     11.32540
_cell_length_b     11.32540
_cell_length_c     11.32540
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1452.64789
_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
  Dy1 Dy 0.37671 0.37671 0.37671 1.00000
  Dy2 Dy 0.12329 0.62329 0.87671 1.00000
  Dy3 Dy 0.62329 0.87671 0.12329 1.00000
  Dy4 Dy 0.87671 0.12329 0.62329 1.00000
  Dy5 Dy 0.62671 0.12671 0.37329 1.00000
  Dy6 Dy 0.87329 0.87329 0.87329 1.00000
  Dy7 Dy 0.12671 0.37329 0.62671 1.00000
  Dy8 Dy 0.37329 0.62671 0.12671 1.00000
  Cl1 Cl 0.62500 0.89236 0.35764 1.00000
  Cl2 Cl 0.87500 0.10764 0.85764 1.00000
  Cl3 Cl 0.37500 0.39236 0.14236 1.00000
  Cl4 Cl 0.12500 0.60764 0.64236 1.00000
  Cl5 Cl 0.35764 0.62500 0.89236 1.00000
  Cl6 Cl 0.85764 0.87500 0.10764 1.00000
  Cl7 Cl 0.14236 0.37500 0.39236 1.00000
  Cl8 Cl 0.64236 0.12500 0.60764 1.00000
  Cl9 Cl 0.89236 0.35764 0.62500 1.00000
  Cl10 Cl 0.10764 0.85764 0.87500 1.00000
  Cl11 Cl 0.39236 0.14236 0.37500 1.00000
  Cl12 Cl 0.60764 0.64236 0.12500 1.00000
  Cl13 Cl 0.62500 0.11118 0.13882 1.00000
  Cl14 Cl 0.87500 0.88882 0.63882 1.00000
  Cl15 Cl 0.37500 0.61118 0.36118 1.00000
  Cl16 Cl 0.12500 0.38882 0.86118 1.00000
  Cl17 Cl 0.13882 0.62500 0.11118 1.00000
  Cl18 Cl 0.63882 0.87500 0.88882 1.00000
  Cl19 Cl 0.36118 0.37500 0.61118 1.00000
  Cl20 Cl 0.86118 0.12500 0.38882 1.00000
  Cl21 Cl 0.11118 0.13882 0.62500 1.00000
  Cl22 Cl 0.88882 0.63882 0.87500 1.00000
  Cl23 Cl 0.61118 0.36118 0.37500 1.00000
  Cl24 Cl 0.38882 0.86118 0.12500 1.00000
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