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Dy8As3P4Cl

Alexandria ALEX

Alex-ID: agm045602128 · Space group: R-3m (#166)

Basic Information

Formula
Dy8As3P4Cl
Alex-ID
agm045602128
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
374.40
ų
Cell a
8.1033
Å
Cell b
8.1033
Å
Cell c
8.1033
Å
α angle
59.78
°
β angle
59.78
°
γ angle
59.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8As3P4Cl
Dy
8.00 · 50.0%
As
3.00 · 18.8%
P
4.00 · 25.0%
Cl
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-1.6470
eV/atom
Corrected total energy
-100.0233
eV
Raw total energy
-100.0233
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
3.0168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_64_spg12

Decomposition

Dy6As5Cl Dy6P5Cl DyAs

Computed at

2025-03-02 01:16:16

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: agm045602128).

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 agm045602128
data_agm045602128
_cell_length_a     8.10333
_cell_length_b     8.10333
_cell_length_c     8.10333
_cell_angle_alpha  59.78322
_cell_angle_beta   59.78322
_cell_angle_gamma  59.78322
_cell_volume       374.39805
_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 0.74128 0.25338 0.74128 1.00000
  Dy2 Dy 0.25338 0.74128 0.74128 1.00000
  Dy3 Dy 0.75243 0.75243 0.75243 1.00000
  Dy4 Dy 0.74128 0.74128 0.25338 1.00000
  Dy5 Dy 0.25872 0.25872 0.74662 1.00000
  Dy6 Dy 0.24757 0.24757 0.24757 1.00000
  Dy7 Dy 0.74662 0.25872 0.25872 1.00000
  Dy8 Dy 0.25872 0.74662 0.25872 1.00000
  As1 As 0.00000 0.50000 0.50000 1.00000
  As2 As 0.50000 0.00000 0.50000 1.00000
  As3 As 0.50000 0.50000 0.00000 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.50000 0.00000 0.00000 1.00000
  P4 P 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
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