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Ac2Pr3Y7

Alexandria ALEX

Alex-ID: agm005602720 · Space group: P2/m (#10)

Basic Information

Formula
Ac2Pr3Y7
Alex-ID
agm005602720
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
425.19
ų
Cell a
3.6385
Å
Cell b
6.5424
Å
Cell c
17.8621
Å
α angle
89.65
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr3Y7
Ac
2.00 · 16.7%
Pr
3.00 · 25.0%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1090
eV/atom
Formation energy
0.1017
eV/atom
Corrected total energy
-66.5898
eV
Raw total energy
-66.5898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
21.3046
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

A2B3C7_135_spg10

Decomposition

Pr2Y7 PrY2 Ac

Computed at

2023-06-13 20:46:08.210225

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: agm005602720).

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 agm005602720
data_agm005602720
_cell_length_a     3.63849
_cell_length_b     6.54237
_cell_length_c     17.86207
_cell_angle_alpha  89.64679
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       425.18699
_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 0.50000 0.49569 0.32520 1.00000
  Ac2 Ac 0.50000 0.50431 0.67480 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Pr2 Pr 0.00000 0.99035 0.33750 1.00000
  Pr3 Pr 0.00000 0.00965 0.66250 1.00000
  Y1 Y 0.50000 0.24154 0.50286 1.00000
  Y2 Y 0.50000 0.75846 0.49714 1.00000
  Y3 Y 0.00000 0.67444 0.16040 1.00000
  Y4 Y 0.00000 0.00000 0.00000 1.00000
  Y5 Y 0.00000 0.32556 0.83960 1.00000
  Y6 Y 0.50000 0.83109 0.83837 1.00000
  Y7 Y 0.50000 0.16891 0.16163 1.00000
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