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CaPr2(NdY)2

Alexandria ALEX

Alex-ID: agm017476757 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
CaPr2(NdY)2
Alex-ID
agm017476757
Elements
4
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
248.74
ų
Cell a
18.5203
Å
Cell b
18.5203
Å
Cell c
18.5203
Å
α angle
168.59
°
β angle
168.59
°
γ angle
16.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2(NdY)2
Ca
1.00 · 14.3%
Pr
2.00 · 28.6%
Nd
2.00 · 28.6%
Y
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0327
eV/atom
Formation energy
0.0268
eV/atom
Corrected total energy
-33.8530
eV
Raw total energy
-33.8530
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
10.0168
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_505_spg115

Decomposition

Pr(NdY3)2 Pr2NdY6 Pr3Nd3Y2 Ca

Computed at

2025-06-08 18:40:00

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: agm017476757).

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 agm017476757
data_agm017476757
_cell_length_a     18.52035
_cell_length_b     18.52035
_cell_length_c     18.52035
_cell_angle_alpha  168.58679
_cell_angle_beta   168.58679
_cell_angle_gamma  16.16763
_cell_volume       248.73899
_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 0.00000 1.00000
  Pr1 Pr 0.57799 0.57799 0.00000 1.00000
  Pr2 Pr 0.42201 0.42201 0.00000 1.00000
  Nd1 Nd 0.85385 0.85385 0.00000 1.00000
  Nd2 Nd 0.14615 0.14615 0.00000 1.00000
  Y1 Y 0.71675 0.71675 0.00000 1.00000
  Y2 Y 0.28325 0.28325 0.00000 1.00000
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