Navigation

HEAS Data Platform · Materials Science Database

Ca(PrDy2)2

Alexandria ALEX

Alex-ID: agm005993965 · Space group: I4/mmm (#139)

Basic Information

Formula
Ca(PrDy2)2
Alex-ID
agm005993965
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
245.89
ų
Cell a
6.9284
Å
Cell b
6.9284
Å
Cell c
6.9284
Å
α angle
122.52
°
β angle
103.37
°
γ angle
103.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(PrDy2)2
Pr
2.00 · 28.6%
Ca
1.00 · 14.3%
Dy
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2417
eV/atom
Formation energy
0.2394
eV/atom
Corrected total energy
-28.3089
eV
Raw total energy
-28.3089
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0231
eV
DOS at Fermi level
13.7392
Total magnetisation
-0.0036
μB

Additional Information

Prototype ID

AB2C4_115_spg139

Decomposition

PrDy5 Ca Pr

Computed at

2023-09-04 06:55:16

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: agm005993965).

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 agm005993965
data_agm005993965
_cell_length_a     6.92840
_cell_length_b     6.92840
_cell_length_c     6.92840
_cell_angle_alpha  122.51925
_cell_angle_beta   103.36775
_cell_angle_gamma  103.36872
_cell_volume       245.88925
_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 0.50000 0.25000 0.75000 1.00000
  Pr2 Pr 0.50000 0.75000 0.25000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 1.00000 0.30131 0.69869 1.00000
  Dy2 Dy 0.00000 0.69869 0.30131 1.00000
  Dy3 Dy 0.60262 0.30131 0.30131 1.00000
  Dy4 Dy 0.39738 0.69869 0.69869 1.00000
Get direct link