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Pm2Dy2Y3

Alexandria ALEX

Alex-ID: agm003303457 · Space group: C2/m (#12)

Basic Information

Formula
Pm2Dy2Y3
Alex-ID
agm003303457
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
232.35
ų
Cell a
3.5154
Å
Cell b
8.6118
Å
Cell c
8.9754
Å
α angle
118.69
°
β angle
101.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy2Y3
Pm
2.00 · 28.6%
Dy
2.00 · 28.6%
Y
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1303
eV/atom
Formation energy
0.1228
eV/atom
Corrected total energy
-37.2383
eV
Raw total energy
-37.2383
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1853
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_210_spg12

Decomposition

Pm2Dy7 Pm2DyY6 PmY2

Computed at

2022-02-04 01:06:46.609539

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: agm003303457).

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 agm003303457
data_agm003303457
_cell_length_a     3.51543
_cell_length_b     8.61183
_cell_length_c     8.97536
_cell_angle_alpha  118.68916
_cell_angle_beta   101.29366
_cell_angle_gamma  90.00000
_cell_volume       232.34955
_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 0.56619 0.91223 0.13237 1.00000
  Pm2 Pm 0.43381 0.08777 0.86763 1.00000
  Dy1 Dy 0.85107 0.66833 0.70213 1.00000
  Dy2 Dy 0.14893 0.33167 0.29787 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.21191 0.79948 0.42381 1.00000
  Y3 Y 0.78809 0.20052 0.57619 1.00000
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