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CaPrNd5

Alexandria ALEX

Alex-ID: agm005806677 · Space group: P4/mmm (#123)

Basic Information

Formula
CaPrNd5
Alex-ID
agm005806677
Elements
3
Sites
7
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
267.49
ų
Cell a
5.8834
Å
Cell b
5.8834
Å
Cell c
7.7278
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPrNd5
Ca
1.00 · 14.3%
Pr
1.00 · 14.3%
Nd
5.00 · 71.4%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
0.2882
eV/atom
Corrected total energy
-28.6302
eV
Raw total energy
-28.6302
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2757
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_117_spg123

Decomposition

PrNd2 Ca Nd

Computed at

2023-07-13 20:57:52.137794

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: agm005806677).

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 agm005806677
data_agm005806677
_cell_length_a     5.88341
_cell_length_b     5.88341
_cell_length_c     7.72779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.49370
_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
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.00000 0.50000 0.77772 1.00000
  Nd2 Nd 0.00000 0.50000 0.22228 1.00000
  Nd3 Nd 0.50000 0.00000 0.77772 1.00000
  Nd4 Nd 0.50000 0.00000 0.22228 1.00000
  Nd5 Nd 0.50000 0.50000 0.50000 1.00000
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