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Ac3Pr3Y2

Alexandria ALEX

Alex-ID: agm005572993 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Ac3Pr3Y2
Alex-ID
agm005572993
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
305.83
ų
Cell a
6.2194
Å
Cell b
6.2114
Å
Cell c
7.9167
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Pr3Y2
Ac
3.00 · 37.5%
Pr
3.00 · 37.5%
Y
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.1036
eV/atom
Corrected total energy
-38.7743
eV
Raw total energy
-38.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.3565
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

PrY2 Ac Pr

Computed at

2023-06-06 09:08:19.332048

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: agm005572993).

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 agm005572993
data_agm005572993
_cell_length_a     6.21944
_cell_length_b     6.21136
_cell_length_c     7.91667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       305.83056
_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 0.50000 0.50000 1.00000
  Ac2 Ac 0.50000 0.00000 0.00000 1.00000
  Ac3 Ac 0.50000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.24165 1.00000
  Pr2 Pr 0.50000 0.50000 0.75835 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.24319 1.00000
  Y2 Y 0.00000 0.00000 0.75681 1.00000
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