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Pr10Dy4Tm

Alexandria ALEX

Alex-ID: agm006006641 · Space group: I4/m (#87)

Basic Information

Formula
Pr10Dy4Tm
Alex-ID
agm006006641
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
607.16
ų
Cell a
7.8684
Å
Cell b
9.6251
Å
Cell c
9.6251
Å
α angle
80.38
°
β angle
65.87
°
γ angle
65.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr10Dy4Tm
Pr
10.00 · 66.7%
Dy
4.00 · 26.7%
Tm
1.00 · 6.7%

Energy & Stability

Energy above hull
0.6809
eV/atom
Formation energy
0.6792
eV/atom
Corrected total energy
-60.5376
eV
Raw total energy
-60.5376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.5859
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_7_spg87

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-08-08 12:11:26.313071

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: agm006006641).

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 agm006006641
data_agm006006641
_cell_length_a     7.86843
_cell_length_b     9.62509
_cell_length_c     9.62509
_cell_angle_alpha  80.38231
_cell_angle_beta   65.87392
_cell_angle_gamma  65.87393
_cell_volume       607.16282
_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 0.25000 0.50000 0.50000 1.00000
  Pr2 Pr 0.65135 0.29894 0.89962 1.00000
  Pr3 Pr 0.04971 0.10038 0.29894 1.00000
  Pr4 Pr 0.44902 0.89962 0.70106 1.00000
  Pr5 Pr 0.84991 0.70106 0.10038 1.00000
  Pr6 Pr 0.34865 0.70106 0.10038 1.00000
  Pr7 Pr 0.75000 0.50000 0.50000 1.00000
  Pr8 Pr 0.15009 0.29894 0.89962 1.00000
  Pr9 Pr 0.55098 0.10038 0.29894 1.00000
  Pr10 Pr 0.95029 0.89962 0.70106 1.00000
  Dy1 Dy 0.39958 0.80093 0.39992 1.00000
  Dy2 Dy 0.79949 0.60008 0.80093 1.00000
  Dy3 Dy 0.20051 0.39992 0.19907 1.00000
  Dy4 Dy 0.60042 0.19907 0.60008 1.00000
  Tm1 Tm 0.00000 0.00000 0.00000 1.00000
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