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Pr6Dy16Tm7

Alexandria ALEX

Alex-ID: agm005723046 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr6Dy16Tm7
Alex-ID
agm005723046
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
981.78
ų
Cell a
11.1560
Å
Cell b
11.1560
Å
Cell c
11.1560
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Dy16Tm7
Pr
6.00 · 20.7%
Dy
16.00 · 55.2%
Tm
7.00 · 24.1%

Energy & Stability

Energy above hull
0.2369
eV/atom
Formation energy
0.2325
eV/atom
Corrected total energy
-126.9217
eV
Raw total energy
-126.9217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
51.4539
Total magnetisation
6.3400
μB

Additional Information

Prototype ID

A6B7C16_0_spg225

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-07-01 04:45:40.148141

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: agm005723046).

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 agm005723046
data_agm005723046
_cell_length_a     11.15603
_cell_length_b     11.15603
_cell_length_c     11.15603
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       981.77841
_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 0.28469 0.71531 0.28469 1.00000
  Pr2 Pr 0.71531 0.28469 0.71531 1.00000
  Pr3 Pr 0.71531 0.28469 0.28469 1.00000
  Pr4 Pr 0.28469 0.71531 0.71531 1.00000
  Pr5 Pr 0.71531 0.71531 0.28469 1.00000
  Pr6 Pr 0.28469 0.28469 0.71531 1.00000
  Dy1 Dy 0.87750 0.87750 0.36751 1.00000
  Dy2 Dy 0.87750 0.87750 0.87750 1.00000
  Dy3 Dy 0.87750 0.36751 0.87750 1.00000
  Dy4 Dy 0.36751 0.87750 0.87750 1.00000
  Dy5 Dy 0.12250 0.12250 0.12250 1.00000
  Dy6 Dy 0.12250 0.12250 0.63249 1.00000
  Dy7 Dy 0.12250 0.63249 0.12250 1.00000
  Dy8 Dy 0.63249 0.12250 0.12250 1.00000
  Dy9 Dy 0.65455 0.65455 0.03635 1.00000
  Dy10 Dy 0.65455 0.65455 0.65455 1.00000
  Dy11 Dy 0.65455 0.03635 0.65455 1.00000
  Dy12 Dy 0.03635 0.65455 0.65455 1.00000
  Dy13 Dy 0.34545 0.34545 0.34545 1.00000
  Dy14 Dy 0.34545 0.34545 0.96365 1.00000
  Dy15 Dy 0.34545 0.96365 0.34545 1.00000
  Dy16 Dy 0.96365 0.34545 0.34545 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
  Tm2 Tm 0.50000 0.00000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.00000 1.00000
  Tm4 Tm 0.00000 0.50000 0.50000 1.00000
  Tm5 Tm 0.50000 0.00000 0.00000 1.00000
  Tm6 Tm 0.00000 0.00000 0.50000 1.00000
  Tm7 Tm 0.50000 0.50000 0.00000 1.00000
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