Navigation

HEAS Data Platform · Materials Science Database

CaPr2YIn4

Alexandria ALEX

Alex-ID: agm019679147 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
CaPr2YIn4
Alex-ID
agm019679147
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
229.58
ų
Cell a
9.4703
Å
Cell b
9.4703
Å
Cell c
9.4703
Å
α angle
33.43
°
β angle
33.43
°
γ angle
33.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr2YIn4
Ca
1.00 · 12.5%
Pr
2.00 · 25.0%
Y
1.00 · 12.5%
In
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0127
eV/atom
Formation energy
-0.4652
eV/atom
Corrected total energy
-32.8331
eV
Raw total energy
-32.8331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_43_spg5

Decomposition

Pr3YIn4 PrYIn2 Ca2PrIn3

Computed at

2025-02-01 21:41:35

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: agm019679147).

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 agm019679147
data_agm019679147
_cell_length_a     9.47030
_cell_length_b     9.47030
_cell_length_c     9.47030
_cell_angle_alpha  33.43061
_cell_angle_beta   33.43061
_cell_angle_gamma  33.43061
_cell_volume       229.57884
_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 0.25289 0.25289 0.25289 1.00000
  Pr2 Pr 0.74711 0.74711 0.74711 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  In1 In 0.87330 0.87330 0.87330 1.00000
  In2 In 0.62276 0.62276 0.62276 1.00000
  In3 In 0.12670 0.12670 0.12670 1.00000
  In4 In 0.37724 0.37724 0.37724 1.00000
Get direct link