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Pm5(DyY6)2

Alexandria ALEX

Alex-ID: agm003369337 · Space group: C2/m (#12)

Basic Information

Formula
Pm5(DyY6)2
Alex-ID
agm003369337
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
637.02
ų
Cell a
9.3821
Å
Cell b
9.1141
Å
Cell c
8.6946
Å
α angle
91.75
°
β angle
90.00
°
γ angle
120.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(DyY6)2
Pm
5.00 · 26.3%
Dy
2.00 · 10.5%
Y
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1240
eV/atom
Formation energy
0.1155
eV/atom
Corrected total energy
-108.3223
eV
Raw total energy
-108.3223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.1087
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Pm2Dy7 Pm2DyY6 PmY2

Computed at

2022-02-08 12:48:32.023633

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: agm003369337).

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 agm003369337
data_agm003369337
_cell_length_a     9.38211
_cell_length_b     9.11406
_cell_length_c     8.69463
_cell_angle_alpha  91.74952
_cell_angle_beta   90.00000
_cell_angle_gamma  120.97775
_cell_volume       637.02231
_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 0.22999 0.45998 0.57149 1.00000
  Pm2 Pm 0.29475 0.58950 0.98068 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.70525 0.41050 0.01932 1.00000
  Pm5 Pm 0.77001 0.54002 0.42851 1.00000
  Dy1 Dy 0.67265 1.00000 1.00000 1.00000
  Dy2 Dy 0.32735 0.00000 0.00000 1.00000
  Y1 Y 0.92535 0.85071 0.12546 1.00000
  Y2 Y 0.03057 0.70334 0.76241 1.00000
  Y3 Y 0.67277 0.70334 0.76241 1.00000
  Y4 Y 0.18071 0.74201 0.33344 1.00000
  Y5 Y 0.56129 0.74201 0.33344 1.00000
  Y6 Y 0.44277 0.88554 0.66682 1.00000
  Y7 Y 0.55723 0.11446 0.33318 1.00000
  Y8 Y 0.81929 0.25799 0.66656 1.00000
  Y9 Y 0.43871 0.25799 0.66656 1.00000
  Y10 Y 0.96943 0.29666 0.23759 1.00000
  Y11 Y 0.32723 0.29666 0.23759 1.00000
  Y12 Y 0.07465 0.14929 0.87454 1.00000
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