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Pr3DyTh2

Alexandria ALEX

Alex-ID: agm014490195 · Space group: P2/m (#10)

Basic Information

Formula
Pr3DyTh2
Alex-ID
agm014490195
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
408.37
ų
Cell a
7.2887
Å
Cell b
5.1397
Å
Cell c
10.9008
Å
α angle
90.00
°
β angle
90.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3DyTh2
Pr
6.00 · 50.0%
Dy
2.00 · 16.7%
Th
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-66.7719
eV
Raw total energy
-66.7719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
17.9887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2965_spg15

Decomposition

DyTh DyTh3 Pr

Computed at

2025-04-14 06:00:16

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: agm014490195).

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 agm014490195
data_agm014490195
_cell_length_a     7.28872
_cell_length_b     5.13974
_cell_length_c     10.90079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.05044
_cell_angle_gamma  90.00000
_cell_volume       408.36630
_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 0.25604 0.50000 0.33656 1.00000
  Pr2 Pr 0.74396 0.50000 0.66344 1.00000
  Pr3 Pr 0.73960 0.50000 0.00166 1.00000
  Pr4 Pr 0.00551 0.00000 0.82644 1.00000
  Pr5 Pr 0.26040 0.50000 0.99834 1.00000
  Pr6 Pr 0.99449 0.00000 0.17356 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Th1 Th 0.50750 0.00000 0.16961 1.00000
  Th2 Th 0.25608 0.50000 0.66592 1.00000
  Th3 Th 0.74392 0.50000 0.33408 1.00000
  Th4 Th 0.49250 0.00000 0.83039 1.00000
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