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Pr8Dy3Tm4

Alexandria ALEX

Alex-ID: agm003385643 · Space group: C2/m (#12)

Basic Information

Formula
Pr8Dy3Tm4
Alex-ID
agm003385643
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
515.25
ų
Cell a
6.8821
Å
Cell b
9.3986
Å
Cell c
9.3986
Å
α angle
81.48
°
β angle
112.98
°
γ angle
112.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr8Dy3Tm4
Pr
8.00 · 53.3%
Dy
3.00 · 20.0%
Tm
4.00 · 26.7%

Energy & Stability

Energy above hull
0.3392
eV/atom
Formation energy
0.3360
eV/atom
Corrected total energy
-64.9294
eV
Raw total energy
-64.9294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
22.3850
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C8_69_spg12

Decomposition

PrDy5 DyTm5 Pr

Computed at

2022-03-13 11:19:24.271692

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: agm003385643).

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 agm003385643
data_agm003385643
_cell_length_a     6.88207
_cell_length_b     9.39860
_cell_length_c     9.39860
_cell_angle_alpha  81.48156
_cell_angle_beta   112.98060
_cell_angle_gamma  112.98060
_cell_volume       515.24918
_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 0.76281 0.29504 0.29504 1.00000
  Pr2 Pr 0.00000 0.70620 0.29380 1.00000
  Pr3 Pr 0.19274 0.24265 0.24265 1.00000
  Pr4 Pr 0.50000 0.75472 0.24528 1.00000
  Pr5 Pr 0.50000 0.24528 0.75472 1.00000
  Pr6 Pr 0.80726 0.75735 0.75735 1.00000
  Pr7 Pr 0.00000 0.29380 0.70620 1.00000
  Pr8 Pr 0.23719 0.70496 0.70496 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
  Tm3 Tm 0.00000 0.00000 0.00000 1.00000
  Tm4 Tm 0.00000 0.00000 0.50000 1.00000
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