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Pr6NdDy3

Alexandria ALEX

Alex-ID: agm005969963 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Pr6NdDy3
Alex-ID
agm005969963
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
700.13
ų
Cell a
6.5466
Å
Cell b
11.8839
Å
Cell c
11.8839
Å
α angle
130.78
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6NdDy3
Pr
12.00 · 60.0%
Nd
2.00 · 10.0%
Dy
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1284
eV/atom
Formation energy
0.1260
eV/atom
Corrected total energy
-92.0539
eV
Raw total energy
-92.0539
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
30.5780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

Pr3NdDy4 PrNd3Dy4 Pr

Computed at

2023-09-20 10:46:27

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: agm005969963).

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 agm005969963
data_agm005969963
_cell_length_a     6.54663
_cell_length_b     11.88385
_cell_length_c     11.88385
_cell_angle_alpha  130.77631
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       700.13251
_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 0.07702 0.73837 0.61908 1.00000
  Pr2 Pr 0.57702 0.61908 0.73837 1.00000
  Pr3 Pr 0.32781 0.45595 0.89188 1.00000
  Pr4 Pr 0.82781 0.89188 0.45595 1.00000
  Pr5 Pr 0.28534 0.98643 0.01357 1.00000
  Pr6 Pr 0.80680 0.29903 0.70097 1.00000
  Pr7 Pr 0.30680 0.70097 0.29903 1.00000
  Pr8 Pr 0.78534 0.01357 0.98643 1.00000
  Pr9 Pr 0.32781 0.10812 0.54405 1.00000
  Pr10 Pr 0.82781 0.54405 0.10812 1.00000
  Pr11 Pr 0.07702 0.38092 0.26163 1.00000
  Pr12 Pr 0.57702 0.26163 0.38092 1.00000
  Nd1 Nd 0.01255 0.15404 0.84596 1.00000
  Nd2 Nd 0.51255 0.84596 0.15404 1.00000
  Dy1 Dy 0.48741 0.95951 0.70451 1.00000
  Dy2 Dy 0.98741 0.70451 0.95951 1.00000
  Dy3 Dy 0.09618 0.41922 0.58078 1.00000
  Dy4 Dy 0.59618 0.58078 0.41922 1.00000
  Dy5 Dy 0.98741 0.04049 0.29549 1.00000
  Dy6 Dy 0.48741 0.29549 0.04049 1.00000
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