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CaPr(DyIn2)2

Alexandria ALEX

Alex-ID: agm044262525 · Space group: P4/mmm (#123)

Basic Information

Formula
CaPr(DyIn2)2
Alex-ID
agm044262525
Elements
4
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
445.91
ų
Cell a
7.5960
Å
Cell b
7.5960
Å
Cell c
7.7282
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr(DyIn2)2
Ca
2.00 · 12.5%
Pr
2.00 · 12.5%
Dy
4.00 · 25.0%
In
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
-0.4523
eV/atom
Corrected total energy
-61.3817
eV
Raw total energy
-61.3817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0496
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_471_spg47

Decomposition

PrDyIn2 Ca2DyIn3 DyIn

Computed at

2025-03-02 07:27:09

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: agm044262525).

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 agm044262525
data_agm044262525
_cell_length_a     7.59596
_cell_length_b     7.59596
_cell_length_c     7.72824
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.90944
_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 0.50000 0.00000 0.50000 1.00000
  Ca2 Ca 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  In1 In 0.74261 0.74261 0.75292 1.00000
  In2 In 0.74261 0.74261 0.24708 1.00000
  In3 In 0.25739 0.25739 0.75292 1.00000
  In4 In 0.25739 0.25739 0.24708 1.00000
  In5 In 0.74261 0.25739 0.75292 1.00000
  In6 In 0.25739 0.74261 0.75292 1.00000
  In7 In 0.74261 0.25739 0.24708 1.00000
  In8 In 0.25739 0.74261 0.24708 1.00000
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