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La2Pr2DyAg5

Alexandria ALEX

Alex-ID: agm005139976 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
La2Pr2DyAg5
Alex-ID
agm005139976
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
540.27
ų
Cell a
4.3192
Å
Cell b
11.1842
Å
Cell c
11.1842
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr2DyAg5
La
4.00 · 20.0%
Pr
4.00 · 20.0%
Dy
2.00 · 10.0%
Ag
10.00 · 50.0%

Energy & Stability

Energy above hull
0.1512
eV/atom
Formation energy
-0.1171
eV/atom
Corrected total energy
-78.9065
eV
Raw total energy
-78.9065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0245
eV
DOS at Fermi level
15.0371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_6_spg127

Decomposition

LaAg PrDyAg2 PrAg

Computed at

2022-07-14 09:11:18.326705

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: agm005139976).

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 agm005139976
data_agm005139976
_cell_length_a     4.31918
_cell_length_b     11.18424
_cell_length_c     11.18424
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       540.27405
_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
  La1 La 0.00000 0.67214 0.17214 1.00000
  La2 La 0.00000 0.32786 0.82786 1.00000
  La3 La 0.00000 0.17214 0.32786 1.00000
  La4 La 0.00000 0.82786 0.67214 1.00000
  Pr1 Pr 0.00000 0.13102 0.63102 1.00000
  Pr2 Pr 0.00000 0.86898 0.36898 1.00000
  Pr3 Pr 0.00000 0.63102 0.86898 1.00000
  Pr4 Pr 0.00000 0.36898 0.13102 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.18057 0.06359 1.00000
  Ag2 Ag 0.50000 0.81943 0.93641 1.00000
  Ag3 Ag 0.50000 0.06359 0.81943 1.00000
  Ag4 Ag 0.50000 0.68057 0.43641 1.00000
  Ag5 Ag 0.50000 0.93641 0.18057 1.00000
  Ag6 Ag 0.50000 0.31943 0.56359 1.00000
  Ag7 Ag 0.50000 0.56359 0.68057 1.00000
  Ag8 Ag 0.50000 0.43641 0.31943 1.00000
  Ag9 Ag 0.50000 0.50000 0.00000 1.00000
  Ag10 Ag 0.50000 0.00000 0.50000 1.00000
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