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PrDy3Tm4

Alexandria ALEX

Alex-ID: agm013518366 · Space group: C2/m (#12)

Basic Information

Formula
PrDy3Tm4
Alex-ID
agm013518366
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.28
ų
Cell a
11.9585
Å
Cell b
11.9585
Å
Cell c
6.1387
Å
α angle
75.09
°
β angle
104.91
°
γ angle
162.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Tm4
Pr
1.00 · 12.5%
Dy
3.00 · 37.5%
Tm
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-36.4465
eV
Raw total energy
-36.4465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
10.2971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_439_spg12

Decomposition

PrDy5 DyTm5 Pr

Computed at

2025-07-01 08:57:08

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: agm013518366).

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 agm013518366
data_agm013518366
_cell_length_a     11.95848
_cell_length_b     11.95848
_cell_length_c     6.13869
_cell_angle_alpha  75.09430
_cell_angle_beta   104.90570
_cell_angle_gamma  162.89733
_cell_volume       249.27970
_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 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.62667 0.37333 0.46107 1.00000
  Dy3 Dy 0.37333 0.62667 0.53893 1.00000
  Tm1 Tm 0.87356 0.12644 0.03802 1.00000
  Tm2 Tm 0.12644 0.87356 0.96198 1.00000
  Tm3 Tm 0.74923 0.25077 0.24897 1.00000
  Tm4 Tm 0.25077 0.74923 0.75103 1.00000
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