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Pr2Nd5HoSc

Alexandria ALEX

Alex-ID: agm005162010 · Space group: I4/mcm (#140)

Alexandria Database API

Basic Information

Formula
Pr2Nd5HoSc
Alex-ID
agm005162010
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
617.02
ų
Cell a
8.4749
Å
Cell b
8.4749
Å
Cell c
10.4744
Å
α angle
113.86
°
β angle
113.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Nd5HoSc
Pr
4.00 · 22.2%
Nd
10.00 · 55.6%
Ho
2.00 · 11.1%
Sc
2.00 · 11.1%

Energy & Stability

Energy above hull
0.2777
eV/atom
Formation energy
0.2768
eV/atom
Corrected total energy
-83.6981
eV
Raw total energy
-83.6981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.6747
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

PrNd3Ho4 PrNd2 Sc Nd

Computed at

2023-01-19 13:54:04.838372

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: agm005162010).

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 agm005162010
data_agm005162010
_cell_length_a     8.47489
_cell_length_b     8.47489
_cell_length_c     10.47438
_cell_angle_alpha  113.86315
_cell_angle_beta   113.86315
_cell_angle_gamma  90.00000
_cell_volume       617.01860
_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 0.12544 0.37456 0.00000 1.00000
  Pr2 Pr 0.62544 0.12544 1.00000 1.00000
  Pr3 Pr 0.37456 0.87456 0.00000 1.00000
  Pr4 Pr 0.87456 0.62544 0.00000 1.00000
  Nd1 Nd 0.92726 0.42726 0.29326 1.00000
  Nd2 Nd 0.63399 0.13399 0.70674 1.00000
  Nd3 Nd 0.07274 0.57274 0.70674 1.00000
  Nd4 Nd 0.13399 0.07274 0.70674 1.00000
  Nd5 Nd 0.57274 0.63399 0.70674 1.00000
  Nd6 Nd 0.86601 0.92726 0.29326 1.00000
  Nd7 Nd 0.42726 0.36601 0.29326 1.00000
  Nd8 Nd 0.36601 0.86601 0.29326 1.00000
  Nd9 Nd 0.50000 0.50000 0.00000 1.00000
  Nd10 Nd 0.00000 0.00000 0.00000 1.00000
  Ho1 Ho 0.25000 0.25000 0.50000 1.00000
  Ho2 Ho 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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