Pr(Dy6Th)2

Alexandria ALEX

Alex-ID: agm005807520 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Pr(Dy6Th)2

Alex-ID

agm005807520

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

968.98

Å³

Cell a

6.6103

Cell b

6.6103

Cell c

25.0630

α angle

83.51

β angle

83.51

γ angle

115.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr(Dy6Th)2

2.00 · 6.7%

24.00 · 80.0%

4.00 · 13.3%

Energy & Stability

Energy above hull

0.1228

eV/atom

Formation energy

0.1174

eV/atom

Corrected total energy

-146.2252

Raw total energy

-146.2252

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0139

DOS at Fermi level

42.1635

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C12_72_spg12

Decomposition

Dy2Th PrDy5 Dy

Computed at

2023-07-18 02:33:35.771807

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: agm005807520).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005807520
data_agm005807520
_cell_length_a     6.61026
_cell_length_b     6.61026
_cell_length_c     25.06295
_cell_angle_alpha  83.50907
_cell_angle_beta   83.50907
_cell_angle_gamma  115.15637
_cell_volume       968.98098
_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 0.49983 0.99983 0.00006 1.00000
  Pr2 Pr 0.00017 0.50017 0.99994 1.00000
  Dy1 Dy 0.40087 0.40298 0.79733 1.00000
  Dy2 Dy 0.90298 0.90087 0.79733 1.00000
  Dy3 Dy 0.55697 0.55632 0.92485 1.00000
  Dy4 Dy 0.10305 0.60305 0.86224 1.00000
  Dy5 Dy 0.00629 0.99610 0.33105 1.00000
  Dy6 Dy 0.39695 0.89695 0.13776 1.00000
  Dy7 Dy 0.80802 0.30802 0.58330 1.00000
  Dy8 Dy 0.49610 0.50629 0.33105 1.00000
  Dy9 Dy 0.05632 0.05697 0.92485 1.00000
  Dy10 Dy 0.94303 0.94368 0.07515 1.00000
  Dy11 Dy 0.32539 0.34180 0.55458 1.00000
  Dy12 Dy 0.69198 0.19198 0.41670 1.00000
  Dy13 Dy 0.00390 0.99371 0.66895 1.00000
  Dy14 Dy 0.17461 0.15820 0.44542 1.00000
  Dy15 Dy 0.44368 0.44303 0.07515 1.00000
  Dy16 Dy 0.65820 0.67461 0.44542 1.00000
  Dy17 Dy 0.84180 0.82539 0.55458 1.00000
  Dy18 Dy 0.09913 0.09702 0.20267 1.00000
  Dy19 Dy 0.33237 0.83237 0.57015 1.00000
  Dy20 Dy 0.49371 0.50390 0.66895 1.00000
  Dy21 Dy 0.60370 0.10370 0.86220 1.00000
  Dy22 Dy 0.59702 0.59913 0.20267 1.00000
  Dy23 Dy 0.16763 0.66763 0.42985 1.00000
  Dy24 Dy 0.89630 0.39630 0.13780 1.00000
  Th1 Th 0.55032 0.05032 0.27234 1.00000
  Th2 Th 0.04183 0.54183 0.27103 1.00000
  Th3 Th 0.94968 0.44968 0.72766 1.00000
  Th4 Th 0.45817 0.95817 0.72897 1.00000

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