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CaPr5In3

Alexandria ALEX

Alex-ID: agm003568024 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
CaPr5In3
Alex-ID
agm003568024
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
568.14
ų
Cell a
6.9812
Å
Cell b
9.6938
Å
Cell c
9.6939
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaPr5In3
Ca
2.00 · 11.1%
Pr
10.00 · 55.6%
In
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0013
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-74.9766
eV
Raw total energy
-74.9766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.0300
Total magnetisation
0.0186
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

Pr3In PrIn CaPrIn

Computed at

2022-03-24 19:11:03.096797

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: agm003568024).

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 agm003568024
data_agm003568024
_cell_length_a     6.98122
_cell_length_b     9.69377
_cell_length_c     9.69386
_cell_angle_alpha  119.99972
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       568.13631
_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
  Ca2 Ca 0.50000 0.00000 0.00000 1.00000
  Pr1 Pr 0.00000 0.66669 0.33338 1.00000
  Pr2 Pr 0.50000 0.33331 0.66662 1.00000
  Pr3 Pr 0.00000 0.33331 0.66662 1.00000
  Pr4 Pr 0.50000 0.66669 0.33338 1.00000
  Pr5 Pr 0.75000 0.66508 0.66510 1.00000
  Pr6 Pr 0.75000 0.99999 0.33490 1.00000
  Pr7 Pr 0.75000 0.33492 1.00000 1.00000
  Pr8 Pr 0.25000 0.33492 0.33490 1.00000
  Pr9 Pr 0.25000 0.00001 0.66510 1.00000
  Pr10 Pr 0.25000 0.66508 0.00000 1.00000
  In1 In 0.75000 0.33075 0.33077 1.00000
  In2 In 0.75000 0.99998 0.66923 1.00000
  In3 In 0.75000 0.66925 0.00000 1.00000
  In4 In 0.25000 0.66925 0.66923 1.00000
  In5 In 0.25000 0.00002 0.33077 1.00000
  In6 In 0.25000 0.33075 1.00000 1.00000
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