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PmPrDy5Th2

Alexandria ALEX

Alex-ID: agm005177641 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
PmPrDy5Th2
Alex-ID
agm005177641
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
604.74
ų
Cell a
8.8535
Å
Cell b
8.8535
Å
Cell c
9.9355
Å
α angle
116.46
°
β angle
116.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPrDy5Th2
Pm
2.00 · 11.1%
Pr
2.00 · 11.1%
Dy
10.00 · 55.6%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.3288
eV/atom
Formation energy
0.3195
eV/atom
Corrected total energy
-89.0447
eV
Raw total energy
-89.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8910
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PmPr3Dy4 PrDy5 Pm3PrDy4 DyTh

Computed at

2023-01-19 13:54:36.533862

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: agm005177641).

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 agm005177641
data_agm005177641
_cell_length_a     8.85345
_cell_length_b     8.85345
_cell_length_c     9.93550
_cell_angle_alpha  116.45829
_cell_angle_beta   116.45829
_cell_angle_gamma  90.00000
_cell_volume       604.73551
_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
  Pm1 Pm 0.25000 0.25000 0.50000 1.00000
  Pm2 Pm 0.75000 0.75000 0.50000 1.00000
  Pr1 Pr 0.25000 0.75000 0.50000 1.00000
  Pr2 Pr 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.93038 0.43038 0.27412 1.00000
  Dy2 Dy 0.65626 0.15626 0.72588 1.00000
  Dy3 Dy 0.06962 0.56962 0.72588 1.00000
  Dy4 Dy 0.15626 0.06962 0.72588 1.00000
  Dy5 Dy 0.56962 0.65626 0.72588 1.00000
  Dy6 Dy 0.84374 0.93038 0.27412 1.00000
  Dy7 Dy 0.43038 0.34374 0.27412 1.00000
  Dy8 Dy 0.34374 0.84374 0.27412 1.00000
  Dy9 Dy 0.50000 0.50000 0.00000 1.00000
  Dy10 Dy 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11892 0.38108 0.00000 1.00000
  Th2 Th 0.61892 0.11892 0.00000 1.00000
  Th3 Th 0.38108 0.88108 1.00000 1.00000
  Th4 Th 0.88108 0.61892 0.00000 1.00000
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