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Pr4Dy2Th3

Alexandria ALEX

Alex-ID: agm005672271 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy2Th3
Alex-ID
agm005672271
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
303.91
ų
Cell a
3.6370
Å
Cell b
8.1154
Å
Cell c
10.8837
Å
α angle
76.47
°
β angle
90.00
°
γ angle
102.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy2Th3
Pr
4.00 · 44.4%
Dy
2.00 · 22.2%
Th
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0696
eV/atom
Formation energy
0.0611
eV/atom
Corrected total energy
-50.0601
eV
Raw total energy
-50.0601
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
14.6505
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B3C4_687_spg12

Decomposition

DyTh DyTh3 Pr

Computed at

2023-06-28 00:54:43.703502

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: agm005672271).

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 agm005672271
data_agm005672271
_cell_length_a     3.63700
_cell_length_b     8.11535
_cell_length_c     10.88366
_cell_angle_alpha  76.46870
_cell_angle_beta   90.00000
_cell_angle_gamma  102.94886
_cell_volume       303.91140
_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 0.66204 0.32408 0.11472 1.00000
  Pr2 Pr 0.00435 0.00869 0.66153 1.00000
  Pr3 Pr 0.99565 0.99131 0.33847 1.00000
  Pr4 Pr 0.33796 0.67592 0.88528 1.00000
  Dy1 Dy 0.33596 0.67191 0.22140 1.00000
  Dy2 Dy 0.66404 0.32809 0.77860 1.00000
  Th1 Th 0.32614 0.65227 0.55796 1.00000
  Th2 Th 0.00000 0.00000 0.00000 1.00000
  Th3 Th 0.67386 0.34773 0.44204 1.00000
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