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Pr4DyEr2

Alexandria ALEX

Alex-ID: agm005874487 · Space group: Fdd2 (#43)

Basic Information

Formula
Pr4DyEr2
Alex-ID
agm005874487
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
478.53
ų
Cell a
12.6462
Å
Cell b
12.6462
Å
Cell c
6.8485
Å
α angle
96.99
°
β angle
96.99
°
γ angle
150.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyEr2
Pr
8.00 · 57.1%
Dy
2.00 · 14.3%
Er
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0680
eV/atom
Formation energy
0.0656
eV/atom
Corrected total energy
-64.8119
eV
Raw total energy
-64.8119
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
21.0205
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_2695_spg43

Decomposition

PrDyEr4 PrDy5 Pr

Computed at

2023-10-19 21:54:39

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: agm005874487).

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 agm005874487
data_agm005874487
_cell_length_a     12.64617
_cell_length_b     12.64615
_cell_length_c     6.84848
_cell_angle_alpha  96.98599
_cell_angle_beta   96.98699
_cell_angle_gamma  150.25365
_cell_volume       478.52923
_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
  Pr1 Pr 0.71159 0.17389 0.86216 1.00000
  Pr2 Pr 0.17390 0.71160 0.36217 1.00000
  Pr3 Pr 0.18615 0.79509 0.89738 1.00000
  Pr4 Pr 0.79509 0.18615 0.39738 1.00000
  Pr5 Pr 0.03946 0.14844 0.60298 1.00000
  Pr6 Pr 0.56213 0.59998 0.13878 1.00000
  Pr7 Pr 0.59998 0.56213 0.63878 1.00000
  Pr8 Pr 0.14844 0.03946 0.10298 1.00000
  Dy1 Dy 0.42102 0.67108 0.50011 1.00000
  Dy2 Dy 0.67108 0.42102 0.00011 1.00000
  Er1 Er 0.62268 0.30518 0.45159 1.00000
  Er2 Er 0.92086 0.10370 0.04846 1.00000
  Er3 Er 0.10371 0.92085 0.54846 1.00000
  Er4 Er 0.30517 0.62269 0.95158 1.00000
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