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AcLa5Pr2Y

Alexandria ALEX

Alex-ID: agm005146299 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
AcLa5Pr2Y
Alex-ID
agm005146299
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
674.67
ų
Cell a
9.2667
Å
Cell b
9.2667
Å
Cell c
10.2306
Å
α angle
116.93
°
β angle
116.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcLa5Pr2Y
Ac
2.00 · 11.1%
La
10.00 · 55.6%
Pr
4.00 · 22.2%
Y
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2446
eV/atom
Formation energy
0.2369
eV/atom
Corrected total energy
-85.2887
eV
Raw total energy
-85.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.0413
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D5_275_spg140

Decomposition

La5Pr LaY2 La2Pr Ac

Computed at

2023-01-19 19:08:03.927758

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: agm005146299).

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 agm005146299
data_agm005146299
_cell_length_a     9.26667
_cell_length_b     9.26667
_cell_length_c     10.23060
_cell_angle_alpha  116.92926
_cell_angle_beta   116.92926
_cell_angle_gamma  90.00000
_cell_volume       674.67368
_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 0.25000 0.25000 0.50000 1.00000
  Ac2 Ac 0.75000 0.75000 0.50000 1.00000
  La1 La 0.92868 0.42868 0.26780 1.00000
  La2 La 0.66087 0.16087 0.73220 1.00000
  La3 La 0.07132 0.57132 0.73220 1.00000
  La4 La 0.16087 0.07132 0.73220 1.00000
  La5 La 0.57132 0.66087 0.73220 1.00000
  La6 La 0.83913 0.92868 0.26780 1.00000
  La7 La 0.42868 0.33913 0.26780 1.00000
  La8 La 0.33913 0.83913 0.26780 1.00000
  La9 La 0.50000 0.50000 0.00000 1.00000
  La10 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.11580 0.38420 0.00000 1.00000
  Pr2 Pr 0.61580 0.11580 0.00000 1.00000
  Pr3 Pr 0.38420 0.88420 1.00000 1.00000
  Pr4 Pr 0.88420 0.61580 0.00000 1.00000
  Y1 Y 0.25000 0.75000 0.50000 1.00000
  Y2 Y 0.75000 0.25000 0.50000 1.00000
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