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Ca(PrNd)5

Alexandria ALEX

Alex-ID: agm003674837 · Space group: P-6m2 (#187)

Basic Information

Formula
Ca(PrNd)5
Alex-ID
agm003674837
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
412.36
ų
Cell a
6.3626
Å
Cell b
6.3626
Å
Cell c
11.7620
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrNd)5
Ca
1.00 · 9.1%
Pr
5.00 · 45.5%
Nd
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2706
eV/atom
Formation energy
0.2705
eV/atom
Corrected total energy
-46.8086
eV
Raw total energy
-46.8086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6332
Total magnetisation
0.8344
μB

Additional Information

Prototype ID

AB5C5_5_spg187

Decomposition

PrNd2 Ca Pr

Computed at

2022-04-09 10:17:02.654479

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: agm003674837).

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 agm003674837
data_agm003674837
_cell_length_a     6.36260
_cell_length_b     6.36260
_cell_length_c     11.76196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       412.36322
_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 0.33333 0.66667 0.00000 1.00000
  Pr1 Pr 0.66667 0.33333 0.16947 1.00000
  Pr2 Pr 0.66667 0.33333 0.83053 1.00000
  Pr3 Pr 0.33333 0.66667 0.31727 1.00000
  Pr4 Pr 0.33333 0.66667 0.68273 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Nd1 Nd 0.33926 0.16963 0.50000 1.00000
  Nd2 Nd 0.00000 0.00000 0.26574 1.00000
  Nd3 Nd 0.83037 0.66074 0.50000 1.00000
  Nd4 Nd 0.83037 0.16963 0.50000 1.00000
  Nd5 Nd 0.00000 0.00000 0.73426 1.00000
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