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Pm3(DyY3)2

Alexandria ALEX

Alex-ID: agm005589079 · Space group: P-1 (#2)

Basic Information

Formula
Pm3(DyY3)2
Alex-ID
agm005589079
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
358.58
ų
Cell a
6.2006
Å
Cell b
8.0341
Å
Cell c
16.4971
Å
α angle
50.42
°
β angle
63.77
°
γ angle
104.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3(DyY3)2
Pm
3.00 · 27.3%
Dy
2.00 · 18.2%
Y
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0167
eV/atom
Corrected total energy
-62.0537
eV
Raw total energy
-62.0537
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.6279
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_212_spg2

Decomposition

Pm2Dy7 Pm2DyY6 PmY2

Computed at

2023-06-13 03:42:53.231102

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: agm005589079).

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 agm005589079
data_agm005589079
_cell_length_a     6.20058
_cell_length_b     8.03407
_cell_length_c     16.49707
_cell_angle_alpha  50.42359
_cell_angle_beta   63.77146
_cell_angle_gamma  104.76076
_cell_volume       358.57835
_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
  Pm2 Pm 0.81951 0.91093 0.27210 1.00000
  Pm3 Pm 0.18049 0.08907 0.72790 1.00000
  Dy1 Dy 0.54789 0.27468 0.18118 1.00000
  Dy2 Dy 0.45211 0.72532 0.81882 1.00000
  Y1 Y 0.72874 0.36568 0.90833 1.00000
  Y2 Y 0.91071 0.45544 0.63543 1.00000
  Y3 Y 0.27126 0.63432 0.09167 1.00000
  Y4 Y 0.08929 0.54456 0.36457 1.00000
  Y5 Y 0.63601 0.81705 0.54596 1.00000
  Y6 Y 0.36399 0.18295 0.45404 1.00000
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