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Pm(PrDy2)3

Alexandria ALEX

Alex-ID: agm003569833 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pm(PrDy2)3
Alex-ID
agm003569833
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
671.25
ų
Cell a
6.3813
Å
Cell b
11.0106
Å
Cell c
11.0106
Å
α angle
119.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(PrDy2)3
Pm
2.00 · 10.0%
Pr
6.00 · 30.0%
Dy
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
0.1492
eV/atom
Corrected total energy
-90.4652
eV
Raw total energy
-90.4652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
27.6004
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C6_279_spg36

Decomposition

PmPr3Dy4 PrDy5 Pm3PrDy4

Computed at

2022-04-01 03:53:51.861467

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: agm003569833).

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 agm003569833
data_agm003569833
_cell_length_a     6.38126
_cell_length_b     11.01062
_cell_length_c     11.01062
_cell_angle_alpha  119.81130
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       671.24929
_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
  Pm1 Pm 0.12834 0.19419 0.80581 1.00000
  Pm2 Pm 0.62834 0.80581 0.19419 1.00000
  Pr1 Pr 0.46352 0.93702 0.70951 1.00000
  Pr2 Pr 0.96352 0.70951 0.93702 1.00000
  Pr3 Pr 0.07168 0.38808 0.61192 1.00000
  Pr4 Pr 0.57168 0.61192 0.38808 1.00000
  Pr5 Pr 0.96352 0.06298 0.29049 1.00000
  Pr6 Pr 0.46352 0.29049 0.06298 1.00000
  Dy1 Dy 0.04675 0.71280 0.62228 1.00000
  Dy2 Dy 0.54675 0.62228 0.71280 1.00000
  Dy3 Dy 0.37334 0.53030 0.94975 1.00000
  Dy4 Dy 0.87334 0.94975 0.53030 1.00000
  Dy5 Dy 0.36958 0.96169 0.03831 1.00000
  Dy6 Dy 0.64855 0.27336 0.72664 1.00000
  Dy7 Dy 0.14855 0.72664 0.27336 1.00000
  Dy8 Dy 0.86958 0.03831 0.96169 1.00000
  Dy9 Dy 0.37334 0.05025 0.46970 1.00000
  Dy10 Dy 0.87334 0.46970 0.05025 1.00000
  Dy11 Dy 0.04675 0.37772 0.28720 1.00000
  Dy12 Dy 0.54675 0.28720 0.37772 1.00000
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