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PrDy2(Y2Tm)2

Alexandria ALEX

Alex-ID: agm034145447 · Space group: C2/m (#12)

Basic Information

Formula
PrDy2(Y2Tm)2
Alex-ID
agm034145447
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.01
ų
Cell a
9.5014
Å
Cell b
9.5014
Å
Cell c
9.5411
Å
α angle
64.77
°
β angle
115.23
°
γ angle
158.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy2(Y2Tm)2
Pr
1.00 · 11.1%
Dy
2.00 · 22.2%
Y
4.00 · 44.4%
Tm
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0039
eV/atom
Formation energy
-0.0030
eV/atom
Corrected total energy
-48.8137
eV
Raw total energy
-48.8137
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0125
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_91_spg2

Decomposition

Dy5Tm Y5Tm DyTm5 PrY2

Computed at

2024-12-09 21:36:04

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: agm034145447).

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 agm034145447
data_agm034145447
_cell_length_a     9.50136
_cell_length_b     9.50136
_cell_length_c     9.54106
_cell_angle_alpha  64.76626
_cell_angle_beta   115.23374
_cell_angle_gamma  158.21127
_cell_volume       288.01187
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.33199 0.66801 0.50171 1.00000
  Dy2 Dy 0.66801 0.33199 0.49829 1.00000
  Y1 Y 0.81346 0.18654 0.16543 1.00000
  Y2 Y 0.18654 0.81346 0.83457 1.00000
  Y3 Y 0.51928 0.48072 0.83776 1.00000
  Y4 Y 0.48072 0.51928 0.16224 1.00000
  Tm1 Tm 0.85153 0.14847 0.83302 1.00000
  Tm2 Tm 0.14847 0.85153 0.16698 1.00000
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