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Pr4DyTh3Sb8

Alexandria ALEX

Alex-ID: agm045370355 · Space group: R-3m (#166)

Basic Information

Formula
Pr4DyTh3Sb8
Alex-ID
agm045370355
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
522.20
ų
Cell a
9.0450
Å
Cell b
9.0450
Å
Cell c
9.0450
Å
α angle
59.91
°
β angle
59.91
°
γ angle
59.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4DyTh3Sb8
Pr
4.00 · 25.0%
Dy
1.00 · 6.3%
Th
3.00 · 18.8%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0055
eV/atom
Formation energy
-1.0910
eV/atom
Corrected total energy
-96.4412
eV
Raw total energy
-96.4412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3668
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

PrThSb2 Dy3ThSb4 Pr3ThSb4

Computed at

2024-12-12 00:10:00

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: agm045370355).

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 agm045370355
data_agm045370355
_cell_length_a     9.04504
_cell_length_b     9.04504
_cell_length_c     9.04504
_cell_angle_alpha  59.91050
_cell_angle_beta   59.91050
_cell_angle_gamma  59.91050
_cell_volume       522.19610
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.50000 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Th1 Th 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Th3 Th 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.74611 0.25130 0.74611 1.00000
  Sb2 Sb 0.74611 0.74611 0.25130 1.00000
  Sb3 Sb 0.75104 0.75104 0.75104 1.00000
  Sb4 Sb 0.25130 0.74611 0.74611 1.00000
  Sb5 Sb 0.74870 0.25389 0.25389 1.00000
  Sb6 Sb 0.24896 0.24896 0.24896 1.00000
  Sb7 Sb 0.25389 0.25389 0.74870 1.00000
  Sb8 Sb 0.25389 0.74870 0.25389 1.00000
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