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AcPrY5

Alexandria ALEX

Alex-ID: agm005756274 · Space group: C2/c (#15)

Basic Information

Formula
AcPrY5
Alex-ID
agm005756274
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
491.72
ų
Cell a
6.7173
Å
Cell b
6.7173
Å
Cell c
11.9927
Å
α angle
105.98
°
β angle
105.98
°
γ angle
95.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrY5
Ac
2.00 · 14.3%
Pr
2.00 · 14.3%
Y
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0940
eV/atom
Formation energy
0.0884
eV/atom
Corrected total energy
-81.1783
eV
Raw total energy
-81.1783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
22.4546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

Pr2Y7 PrY8 Ac

Computed at

2023-07-15 08:54:09.662309

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: agm005756274).

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 agm005756274
data_agm005756274
_cell_length_a     6.71733
_cell_length_b     6.71733
_cell_length_c     11.99271
_cell_angle_alpha  105.97552
_cell_angle_beta   105.97552
_cell_angle_gamma  95.35043
_cell_volume       491.71790
_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
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.48642 0.51358 0.75000 1.00000
  Pr2 Pr 0.51358 0.48642 0.25000 1.00000
  Y1 Y 0.38654 0.03392 0.83424 1.00000
  Y2 Y 0.47106 0.76353 0.53591 1.00000
  Y3 Y 0.03392 0.38654 0.33424 1.00000
  Y4 Y 0.82722 0.17278 0.75000 1.00000
  Y5 Y 0.23647 0.52894 0.96409 1.00000
  Y6 Y 0.76353 0.47106 0.03591 1.00000
  Y7 Y 0.17278 0.82722 0.25000 1.00000
  Y8 Y 0.96608 0.61346 0.66576 1.00000
  Y9 Y 0.52894 0.23647 0.46409 1.00000
  Y10 Y 0.61346 0.96608 0.16576 1.00000
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