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Pr2Dy7

Alexandria ALEX

Alex-ID: agm009950797 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy7
Alex-ID
agm009950797
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.87
ų
Cell a
6.1996
Å
Cell b
6.1996
Å
Cell c
10.7358
Å
α angle
73.29
°
β angle
73.29
°
γ angle
48.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy7
Pr
2.00 · 22.2%
Dy
7.00 · 77.8%

Energy & Stability

Energy above hull
0.0245
eV/atom
Formation energy
0.0214
eV/atom
Corrected total energy
-41.6010
eV
Raw total energy
-41.6010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_160_spg2

Decomposition

PrDy5 Pr

Computed at

2024-05-15 09:26:12.513313

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: agm009950797).

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 agm009950797
data_agm009950797
_cell_length_a     6.19956
_cell_length_b     6.19956
_cell_length_c     10.73580
_cell_angle_alpha  73.28555
_cell_angle_beta   73.28555
_cell_angle_gamma  48.18545
_cell_volume       291.87232
_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 0.00036 0.00036 0.33067 1.00000
  Pr2 Pr 0.99964 0.99964 0.66933 1.00000
  Dy1 Dy 0.33114 0.33114 0.89091 1.00000
  Dy2 Dy 0.66886 0.66886 0.10909 1.00000
  Dy3 Dy 0.66739 0.66739 0.44420 1.00000
  Dy4 Dy 0.33261 0.33261 0.55580 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Dy6 Dy 0.33363 0.33363 0.22065 1.00000
  Dy7 Dy 0.66637 0.66637 0.77935 1.00000
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