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Ac8PrY4

Alexandria ALEX

Alex-ID: agm006086355 · Space group: Pm-3m (#221)

Basic Information

Formula
Ac8PrY4
Alex-ID
agm006086355
Elements
3
Sites
13
Space group
Pm-3m (#221)
Crystal system
cubic
Volume
585.54
ų
Cell a
11.8375
Å
Cell b
11.8375
Å
Cell c
8.3660
Å
α angle
90.00
°
β angle
135.03
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8PrY4
Ac
8.00 · 61.5%
Pr
1.00 · 7.7%
Y
4.00 · 30.8%

Energy & Stability

Energy above hull
0.4050
eV/atom
Formation energy
0.4022
eV/atom
Corrected total energy
-58.2753
eV
Raw total energy
-58.2753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.6088
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB4C8_5_spg221

Decomposition

Pr2Y7 PrY8 Ac

Computed at

2023-08-30 22:40:10.738593

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: agm006086355).

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 agm006086355
data_agm006086355
_cell_length_a     11.83751
_cell_length_b     11.83751
_cell_length_c     8.36601
_cell_angle_alpha  90.00004
_cell_angle_beta   135.02997
_cell_angle_gamma  119.99997
_cell_volume       585.53608
_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 0.51834 0.75917 0.27751 1.00000
  Ac2 Ac 0.48166 0.24083 0.72249 1.00000
  Ac3 Ac 0.48161 0.24081 0.24034 1.00000
  Ac4 Ac 0.00046 0.24127 0.75966 1.00000
  Ac5 Ac 0.51839 0.75919 0.75966 1.00000
  Ac6 Ac 0.00046 0.75919 0.75965 1.00000
  Ac7 Ac 0.99954 0.24081 0.24035 1.00000
  Ac8 Ac 0.99954 0.75873 0.24034 1.00000
  Pr1 Pr 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 1.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
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