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Pr2Nd5DySc

Alexandria ALEX

Alex-ID: agm005162006 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2Nd5DySc
Alex-ID
agm005162006
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
617.84
ų
Cell a
8.5018
Å
Cell b
8.5018
Å
Cell c
10.4501
Å
α angle
114.00
°
β angle
114.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5DySc
Pr
4.00 · 22.2%
Nd
10.00 · 55.6%
Dy
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2789
eV/atom
Formation energy
0.2778
eV/atom
Corrected total energy
-83.7304
eV
Raw total energy
-83.7303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.0485
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrNd3Dy4 PrNd2 Sc Nd

Computed at

2023-01-19 13:54:03.110400

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: agm005162006).

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 agm005162006
data_agm005162006
_cell_length_a     8.50185
_cell_length_b     8.50185
_cell_length_c     10.45009
_cell_angle_alpha  114.00295
_cell_angle_beta   114.00295
_cell_angle_gamma  90.00000
_cell_volume       617.84149
_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 0.12499 0.37501 0.00000 1.00000
  Pr2 Pr 0.62499 0.12499 0.00000 1.00000
  Pr3 Pr 0.37501 0.87501 1.00000 1.00000
  Pr4 Pr 0.87501 0.62499 0.00000 1.00000
  Nd1 Nd 0.92785 0.42785 0.29289 1.00000
  Nd2 Nd 0.63496 0.13496 0.70711 1.00000
  Nd3 Nd 0.07215 0.57215 0.70711 1.00000
  Nd4 Nd 0.13496 0.07215 0.70711 1.00000
  Nd5 Nd 0.57215 0.63496 0.70711 1.00000
  Nd6 Nd 0.86504 0.92785 0.29289 1.00000
  Nd7 Nd 0.42785 0.36504 0.29289 1.00000
  Nd8 Nd 0.36504 0.86504 0.29289 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Sc1 Sc 0.25000 0.75000 0.50000 1.00000
  Sc2 Sc 0.75000 0.25000 0.50000 1.00000
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