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Pr2ScIn3

Alexandria ALEX

Alex-ID: agm032869922 · Space group: P6_3/mmc (#194)

Basic Information

Formula
Pr2ScIn3
Alex-ID
agm032869922
Elements
3
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
327.11
ų
Cell a
6.2927
Å
Cell b
6.2927
Å
Cell c
9.5387
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2ScIn3
Pr
4.00 · 33.3%
Sc
2.00 · 16.7%
In
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.4548
eV/atom
Corrected total energy
-53.8743
eV
Raw total energy
-53.8743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0628
eV
DOS at Fermi level
8.8683
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C3_2240_spg63

Decomposition

Pr3In5 Sc2In PrIn

Computed at

2025-04-15 09:13:14

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: agm032869922).

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 agm032869922
data_agm032869922
_cell_length_a     6.29267
_cell_length_b     6.29267
_cell_length_c     9.53867
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       327.10619
_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 0.66667 0.33333 0.43871 1.00000
  Pr2 Pr 0.33333 0.66667 0.56129 1.00000
  Pr3 Pr 0.33333 0.66667 0.93871 1.00000
  Pr4 Pr 0.66667 0.33333 0.06129 1.00000
  Sc1 Sc 0.00000 0.00000 0.50000 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.17124 0.34247 0.25000 1.00000
  In2 In 0.34247 0.17124 0.75000 1.00000
  In3 In 0.82876 0.65753 0.75000 1.00000
  In4 In 0.17124 0.82876 0.25000 1.00000
  In5 In 0.82876 0.17124 0.75000 1.00000
  In6 In 0.65753 0.82876 0.25000 1.00000
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