Pr7(Dy8Tm3)2

Alexandria ALEX

Alex-ID: agm005723061 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula

Pr7(Dy8Tm3)2

Alex-ID

agm005723061

Elements

Sites

Space group

Fm-3m (#225)

Crystal system

cubic

Volume

1,000.99

Å³

Cell a

11.2283

Cell b

11.2283

Cell c

11.2283

α angle

60.00

β angle

60.00

γ angle

60.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Pr7(Dy8Tm3)2

7.00 · 24.1%

16.00 · 55.2%

6.00 · 20.7%

Energy & Stability

Energy above hull

0.2765

eV/atom

Formation energy

0.2724

eV/atom

Corrected total energy

-126.0769

Raw total energy

-126.0769

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

52.9307

Total magnetisation

0.0002

μB

Additional Information

Prototype ID

A6B7C16_1_spg225

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-07-01 04:57:26.157563

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: agm005723061).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005723061
data_agm005723061
_cell_length_a     11.22832
_cell_length_b     11.22832
_cell_length_c     11.22832
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       1000.98878
_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 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.00000 0.50000 0.50000 1.00000
  Pr5 Pr 0.50000 0.00000 0.00000 1.00000
  Pr6 Pr 0.00000 0.00000 0.50000 1.00000
  Pr7 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.87076 0.87076 0.38771 1.00000
  Dy2 Dy 0.87076 0.87076 0.87076 1.00000
  Dy3 Dy 0.87076 0.38771 0.87076 1.00000
  Dy4 Dy 0.38771 0.87076 0.87076 1.00000
  Dy5 Dy 0.12924 0.12924 0.12924 1.00000
  Dy6 Dy 0.12924 0.12924 0.61229 1.00000
  Dy7 Dy 0.12924 0.61229 0.12924 1.00000
  Dy8 Dy 0.61229 0.12924 0.12924 1.00000
  Dy9 Dy 0.64867 0.64867 0.05398 1.00000
  Dy10 Dy 0.64867 0.64867 0.64867 1.00000
  Dy11 Dy 0.64867 0.05398 0.64867 1.00000
  Dy12 Dy 0.05398 0.64867 0.64867 1.00000
  Dy13 Dy 0.35133 0.35133 0.35133 1.00000
  Dy14 Dy 0.35133 0.35133 0.94602 1.00000
  Dy15 Dy 0.35133 0.94602 0.35133 1.00000
  Dy16 Dy 0.94602 0.35133 0.35133 1.00000
  Tm1 Tm 0.25465 0.74535 0.25465 1.00000
  Tm2 Tm 0.74535 0.25465 0.74535 1.00000
  Tm3 Tm 0.74535 0.25465 0.25465 1.00000
  Tm4 Tm 0.25465 0.74535 0.74535 1.00000
  Tm5 Tm 0.74535 0.74535 0.25465 1.00000
  Tm6 Tm 0.25465 0.25465 0.74535 1.00000

Get direct link