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Ac5Pr3Y2

Alexandria ALEX

Alex-ID: agm005623975 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ac5Pr3Y2
Alex-ID
agm005623975
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
821.93
ų
Cell a
9.8453
Å
Cell b
9.8952
Å
Cell c
10.5973
Å
α angle
109.35
°
β angle
109.17
°
γ angle
106.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pr3Y2
Ac
10.00 · 50.0%
Pr
6.00 · 30.0%
Y
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1800
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-92.0950
eV
Raw total energy
-92.0950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0047
eV
DOS at Fermi level
35.6820
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_338_spg2

Decomposition

PrY2 Ac Pr

Computed at

2023-06-25 15:18:13.630786

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: agm005623975).

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 agm005623975
data_agm005623975
_cell_length_a     9.84529
_cell_length_b     9.89519
_cell_length_c     10.59730
_cell_angle_alpha  109.35465
_cell_angle_beta   109.17013
_cell_angle_gamma  106.95441
_cell_volume       821.92696
_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 0.21686 0.46686 0.93372 1.00000
  Ac2 Ac 0.78314 0.53314 0.06628 1.00000
  Ac3 Ac 0.98423 0.73423 0.46846 1.00000
  Ac4 Ac 0.47608 0.22608 0.45215 1.00000
  Ac5 Ac 0.01577 0.26577 0.53154 1.00000
  Ac6 Ac 0.52392 0.77392 0.54785 1.00000
  Ac7 Ac 0.88629 0.64649 0.78094 1.00000
  Ac8 Ac 0.11371 0.35351 0.21906 1.00000
  Ac9 Ac 0.39465 0.13445 0.78094 1.00000
  Ac10 Ac 0.60535 0.86555 0.21906 1.00000
  Pr1 Pr 0.28478 0.03478 0.06957 1.00000
  Pr2 Pr 0.71522 0.96522 0.93043 1.00000
  Pr3 Pr 0.52040 0.47216 0.24187 1.00000
  Pr4 Pr 0.47960 0.52784 0.75813 1.00000
  Pr5 Pr 0.22147 0.76971 0.24187 1.00000
  Pr6 Pr 0.77853 0.23029 0.75813 1.00000
  Y1 Y 0.99419 0.03737 0.78283 1.00000
  Y2 Y 0.00581 0.96263 0.21717 1.00000
  Y3 Y 0.28864 0.74546 0.78283 1.00000
  Y4 Y 0.71136 0.25454 0.21717 1.00000
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