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Pr2Nd(DyEr)2

Alexandria ALEX

Alex-ID: agm023946374 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pr2Nd(DyEr)2
Alex-ID
agm023946374
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.09
ų
Cell a
6.2150
Å
Cell b
6.2150
Å
Cell c
8.0649
Å
α angle
82.54
°
β angle
97.46
°
γ angle
131.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd(DyEr)2
Pr
2.00 · 28.6%
Nd
1.00 · 14.3%
Dy
2.00 · 28.6%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
0.0239
eV/atom
Corrected total energy
-32.5060
eV
Raw total energy
-32.5060
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_136_spg164

Decomposition

Pr(NdEr3)2 PrDyEr4 Pr3NdDy4 Pr

Computed at

2025-05-26 10:25:40

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: agm023946374).

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 agm023946374
data_agm023946374
_cell_length_a     6.21501
_cell_length_b     6.21501
_cell_length_c     8.06491
_cell_angle_alpha  82.53691
_cell_angle_beta   97.46309
_cell_angle_gamma  131.45532
_cell_volume       231.09233
_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 0.42753 0.57247 0.78470 1.00000
  Pr2 Pr 0.57247 0.42753 0.21530 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.28602 0.71398 0.35399 1.00000
  Dy2 Dy 0.71398 0.28602 0.64601 1.00000
  Er1 Er 0.85657 0.14343 0.06905 1.00000
  Er2 Er 0.14343 0.85657 0.93095 1.00000
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