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Ac8Pr3Y2

Alexandria ALEX

Alex-ID: agm005604066 · Space group: Cmmm (#65)

Basic Information

Formula
Ac8Pr3Y2
Alex-ID
agm005604066
Elements
3
Sites
13
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
554.58
ų
Cell a
6.2152
Å
Cell b
11.3910
Å
Cell c
11.3910
Å
α angle
43.45
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Pr3Y2
Ac
8.00 · 61.5%
Pr
3.00 · 23.1%
Y
2.00 · 15.4%

Energy & Stability

Energy above hull
0.2112
eV/atom
Formation energy
0.2090
eV/atom
Corrected total energy
-57.4278
eV
Raw total energy
-57.4278
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.3777
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B3C8_150_spg65

Decomposition

PrY2 Ac Pr

Computed at

2023-06-16 17:56:12.508879

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: agm005604066).

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 agm005604066
data_agm005604066
_cell_length_a     6.21523
_cell_length_b     11.39104
_cell_length_c     11.39104
_cell_angle_alpha  43.44642
_cell_angle_beta   89.99755
_cell_angle_gamma  89.99755
_cell_volume       554.58480
_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 0.99996 0.67462 0.67462 1.00000
  Ac2 Ac 0.00004 0.32538 0.32538 1.00000
  Ac3 Ac 1.00000 0.13330 0.13330 1.00000
  Ac4 Ac 0.00000 0.86670 0.86670 1.00000
  Ac5 Ac 0.50003 0.60299 0.18349 1.00000
  Ac6 Ac 0.50003 0.18349 0.60299 1.00000
  Ac7 Ac 0.49997 0.81651 0.39701 1.00000
  Ac8 Ac 0.49997 0.39701 0.81651 1.00000
  Pr1 Pr 0.50000 0.00000 0.00000 1.00000
  Pr2 Pr 1.00000 0.29276 0.70724 1.00000
  Pr3 Pr 0.00000 0.70724 0.29276 1.00000
  Y1 Y 0.50004 0.24084 0.24084 1.00000
  Y2 Y 0.49996 0.75916 0.75916 1.00000
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