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Ac5(PrY3)2

Alexandria ALEX

Alex-ID: agm005651546 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ac5(PrY3)2
Alex-ID
agm005651546
Elements
3
Sites
26
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
989.11
ų
Cell a
3.7898
Å
Cell b
11.9272
Å
Cell c
21.8821
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5(PrY3)2
Ac
10.00 · 38.5%
Pr
4.00 · 15.4%
Y
12.00 · 46.2%

Energy & Stability

Energy above hull
0.0953
eV/atom
Formation energy
0.0902
eV/atom
Corrected total energy
-135.4312
eV
Raw total energy
-135.4312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
43.2565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C6_111_spg55

Decomposition

Pr2Y7 PrY2 Ac

Computed at

2023-06-21 09:15:27.885220

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: agm005651546).

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 agm005651546
data_agm005651546
_cell_length_a     3.78982
_cell_length_b     11.92720
_cell_length_c     21.88211
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       989.11304
_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 0.50000 0.42731 0.42715 1.00000
  Ac2 Ac 0.50000 0.57269 0.57285 1.00000
  Ac3 Ac 0.50000 0.92731 0.07285 1.00000
  Ac4 Ac 0.50000 0.07269 0.92715 1.00000
  Ac5 Ac 0.50000 0.64527 0.27821 1.00000
  Ac6 Ac 0.50000 0.35473 0.72179 1.00000
  Ac7 Ac 0.50000 0.14527 0.22179 1.00000
  Ac8 Ac 0.50000 0.85473 0.77821 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.38350 0.28361 1.00000
  Pr2 Pr 0.00000 0.61650 0.71639 1.00000
  Pr3 Pr 0.00000 0.88350 0.21639 1.00000
  Pr4 Pr 0.00000 0.11650 0.78361 1.00000
  Y1 Y 0.00000 0.15904 0.38173 1.00000
  Y2 Y 0.00000 0.84096 0.61827 1.00000
  Y3 Y 0.00000 0.65904 0.11827 1.00000
  Y4 Y 0.00000 0.34096 0.88173 1.00000
  Y5 Y 0.50000 0.41623 0.15142 1.00000
  Y6 Y 0.50000 0.58377 0.84858 1.00000
  Y7 Y 0.50000 0.91623 0.34858 1.00000
  Y8 Y 0.50000 0.08377 0.65142 1.00000
  Y9 Y 0.00000 0.72834 0.44288 1.00000
  Y10 Y 0.00000 0.27166 0.55712 1.00000
  Y11 Y 0.00000 0.22834 0.05712 1.00000
  Y12 Y 0.00000 0.77166 0.94288 1.00000
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