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CaPr3Dy8

Alexandria ALEX

Alex-ID: agm006012965 · Space group: I-42m (#121)

Basic Information

Formula
CaPr3Dy8
Alex-ID
agm006012965
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
453.94
ų
Cell a
8.5611
Å
Cell b
8.5611
Å
Cell c
8.5611
Å
α angle
92.82
°
β angle
118.38
°
γ angle
118.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr3Dy8
Ca
1.00 · 8.3%
Pr
3.00 · 25.0%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6472
eV/atom
Formation energy
0.6446
eV/atom
Corrected total energy
-45.4485
eV
Raw total energy
-45.4485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.5385
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB3C8_185_spg121

Decomposition

PrDy5 Ca Pr

Computed at

2023-09-07 19:43:59.182868

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: agm006012965).

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 agm006012965
data_agm006012965
_cell_length_a     8.56113
_cell_length_b     8.56114
_cell_length_c     8.56112
_cell_angle_alpha  92.82478
_cell_angle_beta   118.38265
_cell_angle_gamma  118.38282
_cell_volume       453.93785
_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 1.00000 1.00000
  Pr1 Pr 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.53350 0.30685 0.30685 1.00000
  Dy2 Dy 0.46650 0.77336 0.77336 1.00000
  Dy3 Dy 0.00000 0.69315 0.22664 1.00000
  Dy4 Dy 1.00000 0.22664 0.69315 1.00000
  Dy5 Dy 0.26895 0.40684 0.40684 1.00000
  Dy6 Dy 0.73105 0.13789 0.13789 1.00000
  Dy7 Dy 1.00000 0.59316 0.86211 1.00000
  Dy8 Dy 0.00000 0.86211 0.59316 1.00000
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