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Pr2Dy4Er7

Alexandria ALEX

Alex-ID: agm005642153 · Space group: P-31m (#162)

Basic Information

Formula
Pr2Dy4Er7
Alex-ID
agm005642153
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
423.33
ų
Cell a
6.0447
Å
Cell b
6.0447
Å
Cell c
13.3780
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy4Er7
Pr
2.00 · 15.4%
Dy
4.00 · 30.8%
Er
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1941
eV/atom
Formation energy
0.1896
eV/atom
Corrected total energy
-57.4580
eV
Raw total energy
-57.4580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C7_84_spg162

Decomposition

Dy5Er4 PrDyEr4 PrDy5

Computed at

2023-06-15 09:13:57.648089

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: agm005642153).

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 agm005642153
data_agm005642153
_cell_length_a     6.04472
_cell_length_b     6.04471
_cell_length_c     13.37804
_cell_angle_alpha  89.99997
_cell_angle_beta   90.00003
_cell_angle_gamma  120.00000
_cell_volume       423.32580
_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 0.66667 0.33333 0.00000 1.00000
  Pr2 Pr 0.33333 0.66667 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.60470 1.00000
  Dy2 Dy 0.00000 1.00000 0.39530 1.00000
  Dy3 Dy 0.66667 0.33333 0.50000 1.00000
  Dy4 Dy 0.33333 0.66667 0.50000 1.00000
  Er1 Er 0.00000 0.65064 0.78434 1.00000
  Er2 Er 1.00000 0.34936 0.21566 1.00000
  Er3 Er 0.00000 0.00000 0.00000 1.00000
  Er4 Er 0.65064 1.00000 0.78434 1.00000
  Er5 Er 0.34936 0.00000 0.21566 1.00000
  Er6 Er 0.65064 0.65064 0.21566 1.00000
  Er7 Er 0.34936 0.34936 0.78434 1.00000
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