Navigation

HEAS Data Platform · Materials Science Database

Pm(DyY2)6

Alexandria ALEX

Alex-ID: agm006114810 · Space group: R-3 (#148)

Basic Information

Formula
Pm(DyY2)6
Alex-ID
agm006114810
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
608.88
ų
Cell a
8.7373
Å
Cell b
9.4314
Å
Cell c
9.4314
Å
α angle
69.09
°
β angle
72.01
°
γ angle
107.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(DyY2)6
Pm
1.00 · 5.3%
Dy
6.00 · 31.6%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
0.0220
eV/atom
Corrected total energy
-109.5119
eV
Raw total energy
-109.5119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.7157
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2023-08-30 02:28:34.139929

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: agm006114810).

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 agm006114810
data_agm006114810
_cell_length_a     8.73733
_cell_length_b     9.43137
_cell_length_c     9.43137
_cell_angle_alpha  69.08638
_cell_angle_beta   72.01282
_cell_angle_gamma  107.98716
_cell_volume       608.88388
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.42147 0.47321 0.21034 1.00000
  Dy2 Dy 0.05174 0.68355 0.52679 1.00000
  Dy3 Dy 0.36819 0.78966 0.68355 1.00000
  Dy4 Dy 0.57853 0.52679 0.78966 1.00000
  Dy5 Dy 0.94826 0.31645 0.47321 1.00000
  Dy6 Dy 0.63181 0.21034 0.31645 1.00000
  Y1 Y 0.52514 0.84213 0.26437 1.00000
  Y2 Y 0.68301 0.89350 0.84213 1.00000
  Y3 Y 0.78951 0.26437 0.89350 1.00000
  Y4 Y 0.47486 0.15787 0.73563 1.00000
  Y5 Y 0.31699 0.10650 0.15787 1.00000
  Y6 Y 0.21049 0.73563 0.10650 1.00000
  Y7 Y 0.26294 0.42217 0.63062 1.00000
  Y8 Y 0.10644 0.36938 0.05279 1.00000
  Y9 Y 0.15923 0.05279 0.57783 1.00000
  Y10 Y 0.73706 0.57783 0.36938 1.00000
  Y11 Y 0.89356 0.63062 0.94721 1.00000
  Y12 Y 0.84077 0.94721 0.42217 1.00000
Get direct link