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AcPr3(DyY3)2

Alexandria ALEX

Alex-ID: agm004633334 · Space group: C2/m (#12)

Basic Information

Formula
AcPr3(DyY3)2
Alex-ID
agm004633334
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
406.12
ų
Cell a
6.3044
Å
Cell b
6.3044
Å
Cell c
11.9813
Å
α angle
95.01
°
β angle
95.01
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr3(DyY3)2
Ac
1.00 · 8.3%
Pr
3.00 · 25.0%
Dy
2.00 · 16.7%
Y
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0291
eV/atom
Formation energy
0.0221
eV/atom
Corrected total energy
-66.1813
eV
Raw total energy
-66.1813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
15.1396
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

PrDy5 Dy5Y PrY2 Ac

Computed at

2022-06-30 21:37:51.220742

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: agm004633334).

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 agm004633334
data_agm004633334
_cell_length_a     6.30439
_cell_length_b     6.30439
_cell_length_c     11.98135
_cell_angle_alpha  95.01400
_cell_angle_beta   95.01400
_cell_angle_gamma  119.98518
_cell_volume       406.11775
_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 0.16703 0.83297 0.50000 1.00000
  Pr2 Pr 0.83297 0.16703 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.33328 0.66672 0.00000 1.00000
  Dy2 Dy 0.66672 0.33328 0.00000 1.00000
  Y1 Y 0.91576 0.57976 0.74973 1.00000
  Y2 Y 0.74798 0.74798 0.25045 1.00000
  Y3 Y 0.08424 0.42024 0.25027 1.00000
  Y4 Y 0.57976 0.91576 0.74973 1.00000
  Y5 Y 0.25202 0.25202 0.74955 1.00000
  Y6 Y 0.42024 0.08424 0.25027 1.00000
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