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AcPr2(DyY2)3

Alexandria ALEX

Alex-ID: agm004633337 · Space group: C2/m (#12)

Basic Information

Formula
AcPr2(DyY2)3
Alex-ID
agm004633337
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.64
ų
Cell a
6.2913
Å
Cell b
6.2913
Å
Cell c
11.9283
Å
α angle
95.04
°
β angle
95.04
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr2(DyY2)3
Ac
1.00 · 8.3%
Pr
2.00 · 16.7%
Dy
3.00 · 25.0%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
0.0291
eV/atom
Corrected total energy
-65.9170
eV
Raw total energy
-65.9170
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.3507
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Pr2DyY6 Dy5Y PrY2 Ac

Computed at

2022-06-30 21:32:05.560661

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: agm004633337).

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 agm004633337
data_agm004633337
_cell_length_a     6.29125
_cell_length_b     6.29125
_cell_length_c     11.92826
_cell_angle_alpha  95.03526
_cell_angle_beta   95.03526
_cell_angle_gamma  119.97043
_cell_volume       402.64417
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.33339 0.66661 0.00000 1.00000
  Pr2 Pr 0.66661 0.33339 0.00000 1.00000
  Dy1 Dy 0.16685 0.83315 0.50000 1.00000
  Dy2 Dy 0.83315 0.16685 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.91383 0.57866 0.74368 1.00000
  Y2 Y 0.75084 0.75084 0.25654 1.00000
  Y3 Y 0.08617 0.42134 0.25632 1.00000
  Y4 Y 0.57866 0.91383 0.74368 1.00000
  Y5 Y 0.24916 0.24916 0.74346 1.00000
  Y6 Y 0.42134 0.08617 0.25632 1.00000
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