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Pr4DySb5

Alexandria ALEX

Alex-ID: agm006105378 · Space group: I4/m (#87)

Basic Information

Formula
Pr4DySb5
Alex-ID
agm006105378
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
327.58
ų
Cell a
6.4027
Å
Cell b
7.8366
Å
Cell c
7.8366
Å
α angle
80.39
°
β angle
65.89
°
γ angle
65.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DySb5
Pr
4.00 · 40.0%
Dy
1.00 · 10.0%
Sb
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0073
eV/atom
Formation energy
-1.1714
eV/atom
Corrected total energy
-56.0656
eV
Raw total energy
-56.0656
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3516
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

DySb PrSb

Computed at

2023-10-17 23:49:13

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: agm006105378).

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 agm006105378
data_agm006105378
_cell_length_a     6.40265
_cell_length_b     7.83660
_cell_length_c     7.83660
_cell_angle_alpha  80.39353
_cell_angle_beta   65.88875
_cell_angle_gamma  65.88876
_cell_volume       327.58388
_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 0.40318 0.39825 0.79749 1.00000
  Pr2 Pr 0.80144 0.79749 0.60175 1.00000
  Pr3 Pr 0.20068 0.20251 0.39825 1.00000
  Pr4 Pr 0.59893 0.60175 0.20251 1.00000
  Dy1 Dy 0.00092 0.00000 0.00000 1.00000
  Sb1 Sb 0.90239 0.39295 0.80438 1.00000
  Sb2 Sb 0.29534 0.80438 0.60705 1.00000
  Sb3 Sb 0.70677 0.19562 0.39295 1.00000
  Sb4 Sb 0.09972 0.60705 0.19562 1.00000
  Sb5 Sb 0.50095 0.00000 0.00000 1.00000
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