Pm(PrDy6)2

Alexandria ALEX

Alex-ID: agm005807248 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula

Pm(PrDy6)2

Alex-ID

agm005807248

Elements

Sites

Space group

Cmme (#67)

Crystal system

orthorhombic

Volume

997.73

Å³

Cell a

6.6830

Cell b

6.6830

Cell c

24.8769

α angle

90.00

β angle

90.00

γ angle

116.10

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pm(PrDy6)2

2.00 · 6.7%

4.00 · 13.3%

24.00 · 80.0%

Energy & Stability

Energy above hull

0.1679

eV/atom

Formation energy

0.1643

eV/atom

Corrected total energy

-134.1992

Raw total energy

-134.1992

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0056

DOS at Fermi level

47.6617

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Pm2Dy7 Pm3Dy5 PrDy5

Computed at

2023-07-17 19:56:32.031652

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: agm005807248).

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 agm005807248
data_agm005807248
_cell_length_a     6.68301
_cell_length_b     6.68301
_cell_length_c     24.87695
_cell_angle_alpha  90.00164
_cell_angle_beta   90.00163
_cell_angle_gamma  116.10498
_cell_volume       997.72930
_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 0.50000 1.00000 0.99979 1.00000
  Pm2 Pm 0.00000 0.50000 0.00021 1.00000
  Pr1 Pr 0.50000 1.00000 0.26615 1.00000
  Pr2 Pr 1.00000 0.50000 0.27164 1.00000
  Pr3 Pr 0.00000 0.50000 0.73385 1.00000
  Pr4 Pr 0.50000 0.00000 0.72836 1.00000
  Dy1 Dy 0.50000 0.50000 0.80047 1.00000
  Dy2 Dy 1.00000 1.00000 0.80047 1.00000
  Dy3 Dy 0.75078 0.74923 0.92111 1.00000
  Dy4 Dy 0.25076 0.75076 0.87294 1.00000
  Dy5 Dy 1.00000 1.00000 0.32826 1.00000
  Dy6 Dy 0.24924 0.74924 0.12706 1.00000
  Dy7 Dy 0.76130 0.26130 0.58346 1.00000
  Dy8 Dy 0.50000 0.50000 0.32826 1.00000
  Dy9 Dy 0.24923 0.25078 0.92111 1.00000
  Dy10 Dy 0.74922 0.75077 0.07889 1.00000
  Dy11 Dy 0.26341 0.23656 0.56110 1.00000
  Dy12 Dy 0.73870 0.23870 0.41654 1.00000
  Dy13 Dy 0.00000 0.00000 0.67174 1.00000
  Dy14 Dy 0.23659 0.26344 0.43890 1.00000
  Dy15 Dy 0.25077 0.24922 0.07889 1.00000
  Dy16 Dy 0.76343 0.73659 0.43890 1.00000
  Dy17 Dy 0.73657 0.76341 0.56110 1.00000
  Dy18 Dy 0.00000 0.00000 0.19953 1.00000
  Dy19 Dy 0.23870 0.73870 0.58346 1.00000
  Dy20 Dy 0.50000 0.50000 0.67174 1.00000
  Dy21 Dy 0.74923 0.24923 0.87294 1.00000
  Dy22 Dy 0.50000 0.50000 0.19953 1.00000
  Dy23 Dy 0.26130 0.76130 0.41654 1.00000
  Dy24 Dy 0.75077 0.25077 0.12706 1.00000

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