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Pr3YIn3

Alexandria ALEX

Alex-ID: agm003544449 · Space group: C2/m (#12)

Basic Information

Formula
Pr3YIn3
Alex-ID
agm003544449
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
446.36
ų
Cell a
6.8409
Å
Cell b
6.8409
Å
Cell c
9.8550
Å
α angle
91.12
°
β angle
91.12
°
γ angle
104.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3YIn3
Pr
6.00 · 42.9%
Y
2.00 · 14.3%
In
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1605
eV/atom
Formation energy
-0.2679
eV/atom
Corrected total energy
-61.9985
eV
Raw total energy
-61.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0308
eV
DOS at Fermi level
16.0913
Total magnetisation
0.0030
μB

Additional Information

Prototype ID

AB3C3_296_spg12

Decomposition

Pr3In Pr2Y3In4 PrIn

Computed at

2022-04-04 12:27:07.626651

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: agm003544449).

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 agm003544449
data_agm003544449
_cell_length_a     6.84090
_cell_length_b     6.84090
_cell_length_c     9.85503
_cell_angle_alpha  91.11636
_cell_angle_beta   91.11636
_cell_angle_gamma  104.45786
_cell_volume       446.36315
_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
  Pr1 Pr 0.59380 0.59380 0.31941 1.00000
  Pr2 Pr 0.18069 0.81931 0.50000 1.00000
  Pr3 Pr 0.81931 0.18069 0.50000 1.00000
  Pr4 Pr 0.23767 0.76233 0.00000 1.00000
  Pr5 Pr 0.76233 0.23767 0.00000 1.00000
  Pr6 Pr 0.40620 0.40620 0.68059 1.00000
  Y1 Y 0.72250 0.72250 0.95928 1.00000
  Y2 Y 0.27750 0.27750 0.04072 1.00000
  In1 In 0.97637 0.97637 0.23067 1.00000
  In2 In 0.94969 0.52081 0.74051 1.00000
  In3 In 0.52081 0.94969 0.74051 1.00000
  In4 In 0.05031 0.47919 0.25949 1.00000
  In5 In 0.47919 0.05031 0.25949 1.00000
  In6 In 0.02363 0.02363 0.76933 1.00000
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