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Pr2DyTh4

Alexandria ALEX

Alex-ID: agm005965415 · Space group: Cmmm (#65)

Basic Information

Formula
Pr2DyTh4
Alex-ID
agm005965415
Elements
3
Sites
7
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
236.04
ų
Cell a
3.5899
Å
Cell b
3.5954
Å
Cell c
18.3750
Å
α angle
90.00
°
β angle
95.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2DyTh4
Pr
2.00 · 28.6%
Dy
1.00 · 14.3%
Th
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0864
eV/atom
Formation energy
0.0752
eV/atom
Corrected total energy
-43.3344
eV
Raw total energy
-43.3344
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9710
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_916_spg65

Decomposition

DyTh4 Pr

Computed at

2023-10-14 14:35:39

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: agm005965415).

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 agm005965415
data_agm005965415
_cell_length_a     3.58993
_cell_length_b     3.59543
_cell_length_c     18.37495
_cell_angle_alpha  90.00000
_cell_angle_beta   95.60591
_cell_angle_gamma  90.00000
_cell_volume       236.03743
_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 0.79489 0.50000 0.58977 1.00000
  Pr2 Pr 0.20511 0.50000 0.41023 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Th1 Th 0.93028 0.50000 0.86056 1.00000
  Th2 Th 0.63606 0.00000 0.27213 1.00000
  Th3 Th 0.06972 0.50000 0.13944 1.00000
  Th4 Th 0.36394 0.00000 0.72787 1.00000
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