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AcPrY6

Alexandria ALEX

Alex-ID: agm005759110 · Space group: C2/m (#12)

Basic Information

Formula
AcPrY6
Alex-ID
agm005759110
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.63
ų
Cell a
6.0350
Å
Cell b
6.0350
Å
Cell c
9.0224
Å
α angle
79.59
°
β angle
79.59
°
γ angle
71.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrY6
Ac
1.00 · 12.5%
Pr
1.00 · 12.5%
Y
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3965
eV/atom
Formation energy
0.3912
eV/atom
Corrected total energy
-44.5414
eV
Raw total energy
-44.5414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
16.8952
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC6_225_spg12

Decomposition

Pr2Y7 PrY8 Ac

Computed at

2023-07-25 07:44:39.100718

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: agm005759110).

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 agm005759110
data_agm005759110
_cell_length_a     6.03504
_cell_length_b     6.03504
_cell_length_c     9.02239
_cell_angle_alpha  79.58568
_cell_angle_beta   79.58568
_cell_angle_gamma  71.39621
_cell_volume       303.62636
_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 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.47530 0.95471 0.70103 1.00000
  Y2 Y 0.95471 0.47530 0.70103 1.00000
  Y3 Y 0.04529 0.52470 0.29897 1.00000
  Y4 Y 0.52470 0.04529 0.29897 1.00000
  Y5 Y 0.62282 0.62282 0.08064 1.00000
  Y6 Y 0.37718 0.37718 0.91936 1.00000
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