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Ac3PrY2

Alexandria ALEX

Alex-ID: agm012467337 · Space group: C2/m (#12)

Basic Information

Formula
Ac3PrY2
Alex-ID
agm012467337
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
470.43
ų
Cell a
10.0761
Å
Cell b
10.0761
Å
Cell c
10.8615
Å
α angle
57.43
°
β angle
122.57
°
γ angle
149.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3PrY2
Ac
6.00 · 50.0%
Pr
2.00 · 16.7%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0611
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-59.3926
eV
Raw total energy
-59.3926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
21.7788
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C3_4827_spg2

Decomposition

PrY2 Ac

Computed at

2025-04-14 14:29:55

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: agm012467337).

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 agm012467337
data_agm012467337
_cell_length_a     10.07605
_cell_length_b     10.07605
_cell_length_c     10.86154
_cell_angle_alpha  57.42726
_cell_angle_beta   122.57274
_cell_angle_gamma  149.04715
_cell_volume       470.42582
_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 0.91644 0.08356 0.04333 1.00000
  Ac2 Ac 0.08356 0.91644 0.95667 1.00000
  Ac3 Ac 0.41641 0.58359 0.29227 1.00000
  Ac4 Ac 0.58359 0.41641 0.70773 1.00000
  Ac5 Ac 0.24999 0.75001 0.37418 1.00000
  Ac6 Ac 0.75001 0.24999 0.62582 1.00000
  Pr1 Pr 0.58359 0.41641 0.20983 1.00000
  Pr2 Pr 0.41641 0.58359 0.79017 1.00000
  Y1 Y 0.08371 0.91629 0.46060 1.00000
  Y2 Y 0.91629 0.08371 0.53940 1.00000
  Y3 Y 0.25003 0.74997 0.87597 1.00000
  Y4 Y 0.74997 0.25003 0.12403 1.00000
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