Navigation

HEAS Data Platform · Materials Science Database

PrDy3Tm4

Alexandria ALEX

Alex-ID: agm003552575 · Space group: Pmn2_1 (#31)

Basic Information

Formula
PrDy3Tm4
Alex-ID
agm003552575
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
507.17
ų
Cell a
6.2440
Å
Cell b
7.2365
Å
Cell c
11.2244
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy3Tm4
Pr
2.00 · 12.5%
Dy
6.00 · 37.5%
Tm
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0173
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-72.7832
eV
Raw total energy
-72.7832
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
26.6056
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C4_360_spg31

Decomposition

PrDy5 DyTm5 Pr

Computed at

2022-03-22 23:26:37.650667

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: agm003552575).

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 agm003552575
data_agm003552575
_cell_length_a     6.24399
_cell_length_b     7.23646
_cell_length_c     11.22440
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       507.16795
_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 0.14666 0.37332 0.00000 1.00000
  Pr2 Pr 0.64666 0.62668 0.50000 1.00000
  Dy1 Dy 0.64617 0.62766 0.00000 1.00000
  Dy2 Dy 0.98172 0.62788 0.25006 1.00000
  Dy3 Dy 0.48172 0.37212 0.24994 1.00000
  Dy4 Dy 0.14617 0.37234 0.50000 1.00000
  Dy5 Dy 0.48172 0.37212 0.75006 1.00000
  Dy6 Dy 0.98172 0.62788 0.74994 1.00000
  Tm1 Tm 0.14812 0.87757 0.00000 1.00000
  Tm2 Tm 0.64833 0.12177 0.00000 1.00000
  Tm3 Tm 0.98128 0.12241 0.25188 1.00000
  Tm4 Tm 0.48128 0.87759 0.24812 1.00000
  Tm5 Tm 0.14833 0.87823 0.50000 1.00000
  Tm6 Tm 0.64812 0.12243 0.50000 1.00000
  Tm7 Tm 0.48128 0.87759 0.75188 1.00000
  Tm8 Tm 0.98128 0.12241 0.74812 1.00000
Get direct link