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Pr4Dy3Tm4

Alexandria ALEX

Alex-ID: agm005704620 · Space group: Immm (#71)

Basic Information

Formula
Pr4Dy3Tm4
Alex-ID
agm005704620
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
358.06
ų
Cell a
3.5973
Å
Cell b
5.0430
Å
Cell c
19.9784
Å
α angle
97.24
°
β angle
95.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Tm4
Pr
4.00 · 36.4%
Dy
3.00 · 27.3%
Tm
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-50.5749
eV
Raw total energy
-50.5749
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2052
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_55_spg71

Decomposition

PrDy5 DyTm5 Pr

Computed at

2023-07-02 01:48:27.075848

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: agm005704620).

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 agm005704620
data_agm005704620
_cell_length_a     3.59727
_cell_length_b     5.04300
_cell_length_c     19.97838
_cell_angle_alpha  97.24095
_cell_angle_beta   95.14878
_cell_angle_gamma  90.00073
_cell_volume       358.06395
_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 0.54621 0.54513 0.09202 1.00000
  Pr2 Pr 0.45382 0.45489 0.90798 1.00000
  Pr3 Pr 0.81819 0.81763 0.63517 1.00000
  Pr4 Pr 0.18174 0.18239 0.36483 1.00000
  Dy1 Dy 0.63585 0.63563 0.27239 1.00000
  Dy2 Dy 0.36411 0.36440 0.72761 1.00000
  Dy3 Dy 0.00002 0.00002 0.00000 1.00000
  Tm1 Tm 0.09270 0.09072 0.18397 1.00000
  Tm2 Tm 0.27175 0.27195 0.54396 1.00000
  Tm3 Tm 0.72814 0.72808 0.45604 1.00000
  Tm4 Tm 0.90731 0.90931 0.81603 1.00000
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