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Ac5Pr2SmDy

Alexandria ALEX

Alex-ID: agm005166167 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Ac5Pr2SmDy
Alex-ID
agm005166167
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
744.39
ų
Cell a
8.5164
Å
Cell b
8.5164
Å
Cell c
11.8995
Å
α angle
110.97
°
β angle
110.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Pr2SmDy
Ac
10.00 · 55.6%
Pr
4.00 · 22.2%
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2852
eV/atom
Formation energy
0.2840
eV/atom
Corrected total energy
-73.7619
eV
Raw total energy
-73.7619
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.0225
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Pr3SmDy4 PrSm4 Ac Pr

Computed at

2023-01-17 22:07:45.622576

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: agm005166167).

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 agm005166167
data_agm005166167
_cell_length_a     8.51644
_cell_length_b     8.51644
_cell_length_c     11.89952
_cell_angle_alpha  110.96809
_cell_angle_beta   110.96809
_cell_angle_gamma  90.00000
_cell_volume       744.38824
_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 0.91329 0.41329 0.27714 1.00000
  Ac2 Ac 0.63615 0.13615 0.72286 1.00000
  Ac3 Ac 0.08671 0.58671 0.72286 1.00000
  Ac4 Ac 0.13615 0.08671 0.72286 1.00000
  Ac5 Ac 0.58671 0.63615 0.72286 1.00000
  Ac6 Ac 0.86385 0.91329 0.27714 1.00000
  Ac7 Ac 0.41329 0.36385 0.27714 1.00000
  Ac8 Ac 0.36385 0.86385 0.27714 1.00000
  Ac9 Ac 0.50000 0.50000 0.00000 1.00000
  Ac10 Ac 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.12237 0.37763 0.00000 1.00000
  Pr2 Pr 0.62237 0.12237 0.00000 1.00000
  Pr3 Pr 0.37763 0.87763 1.00000 1.00000
  Pr4 Pr 0.87763 0.62237 0.00000 1.00000
  Sm1 Sm 0.25000 0.25000 0.50000 1.00000
  Sm2 Sm 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
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