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Dy6Sc8P

Alexandria ALEX

Alex-ID: agm071998397 · Space group: R-3 (#148)

Basic Information

Formula
Dy6Sc8P
Alex-ID
agm071998397
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
403.81
ų
Cell a
7.7013
Å
Cell b
7.7013
Å
Cell c
7.7013
Å
α angle
72.43
°
β angle
72.43
°
γ angle
72.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Sc8P
Dy
6.00 · 40.0%
Sc
8.00 · 53.3%
P
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0991
eV/atom
Formation energy
-0.1168
eV/atom
Corrected total energy
-85.4369
eV
Raw total energy
-85.4368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4454
Total magnetisation
0.0007
μB

Additional Information

Prototype ID

AB6C8_344_spg148

Decomposition

Dy6P5 Dy Sc

Computed at

2024-10-07 03:41:45.609771

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: agm071998397).

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 agm071998397
data_agm071998397
_cell_length_a     7.70127
_cell_length_b     7.70127
_cell_length_c     7.70127
_cell_angle_alpha  72.42741
_cell_angle_beta   72.42741
_cell_angle_gamma  72.42741
_cell_volume       403.80766
_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 0.17606 0.60683 0.46252 1.00000
  Dy2 Dy 0.46252 0.17606 0.60683 1.00000
  Dy3 Dy 0.60683 0.46252 0.17606 1.00000
  Dy4 Dy 0.82394 0.39317 0.53748 1.00000
  Dy5 Dy 0.53748 0.82394 0.39317 1.00000
  Dy6 Dy 0.39317 0.53748 0.82394 1.00000
  Sc1 Sc 0.24761 0.24761 0.24761 1.00000
  Sc2 Sc 0.75239 0.75239 0.75239 1.00000
  Sc3 Sc 0.89323 0.03670 0.33557 1.00000
  Sc4 Sc 0.33557 0.89323 0.03670 1.00000
  Sc5 Sc 0.03670 0.33557 0.89323 1.00000
  Sc6 Sc 0.10677 0.96330 0.66443 1.00000
  Sc7 Sc 0.66443 0.10677 0.96330 1.00000
  Sc8 Sc 0.96330 0.66443 0.10677 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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