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Ac5Pr2Y5

Alexandria ALEX

Alex-ID: agm005663512 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Pr2Y5
Alex-ID
agm005663512
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
454.82
ų
Cell a
5.3244
Å
Cell b
8.4104
Å
Cell c
11.3405
Å
α angle
72.92
°
β angle
76.42
°
γ angle
71.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pr2Y5
Ac
5.00 · 41.7%
Pr
2.00 · 16.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0498
eV/atom
Formation energy
0.0448
eV/atom
Corrected total energy
-61.8883
eV
Raw total energy
-61.8883
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
18.1852
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Pr2Y7 PrY2 Ac

Computed at

2023-06-19 13:55:19.560153

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: agm005663512).

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 agm005663512
data_agm005663512
_cell_length_a     5.32444
_cell_length_b     8.41041
_cell_length_c     11.34051
_cell_angle_alpha  72.92194
_cell_angle_beta   76.42293
_cell_angle_gamma  71.54638
_cell_volume       454.81719
_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 0.83797 0.82694 0.49711 1.00000
  Ac2 Ac 0.25193 0.74184 0.75431 1.00000
  Ac3 Ac 0.74807 0.25816 0.24569 1.00000
  Ac4 Ac 0.16203 0.17306 0.50289 1.00000
  Ac5 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.91753 0.40936 0.75557 1.00000
  Pr2 Pr 0.08247 0.59064 0.24443 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33208 0.33530 0.00054 1.00000
  Y3 Y 0.42068 0.91091 0.24773 1.00000
  Y4 Y 0.57932 0.08909 0.75227 1.00000
  Y5 Y 0.66792 0.66470 0.99946 1.00000
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