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Ac2Pr3Y4

Alexandria ALEX

Alex-ID: agm005623947 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr3Y4
Alex-ID
agm005623947
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.11
ų
Cell a
6.1152
Å
Cell b
8.9654
Å
Cell c
6.5762
Å
α angle
104.84
°
β angle
90.00
°
γ angle
109.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Y4
Ac
2.00 · 22.2%
Pr
3.00 · 33.3%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1126
eV/atom
Formation energy
0.1064
eV/atom
Corrected total energy
-47.4630
eV
Raw total energy
-47.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.9273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_415_spg12

Decomposition

PrY2 Ac Pr

Computed at

2023-06-29 07:30:27.478496

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: agm005623947).

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 agm005623947
data_agm005623947
_cell_length_a     6.11524
_cell_length_b     8.96541
_cell_length_c     6.57617
_cell_angle_alpha  104.83799
_cell_angle_beta   89.99947
_cell_angle_gamma  109.94109
_cell_volume       326.10757
_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 0.66729 0.33457 0.33941 1.00000
  Ac2 Ac 0.33271 0.66543 0.66058 1.00000
  Pr1 Pr 0.89668 0.79337 0.42970 1.00000
  Pr2 Pr 0.10332 0.20663 0.57030 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.77901 0.55802 0.91248 1.00000
  Y2 Y 0.22099 0.44198 0.08752 1.00000
  Y3 Y 0.44126 0.88253 0.22317 1.00000
  Y4 Y 0.55874 0.11747 0.77683 1.00000
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