Navigation

HEAS Data Platform · Materials Science Database

PrLu3In2

Alexandria ALEX

Alex-ID: agm102174752 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
PrLu3In2
Alex-ID
agm102174752
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
186.34
ų
Cell a
6.6992
Å
Cell b
6.6992
Å
Cell c
4.7943
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrLu3In2
Pr
1.00 · 16.7%
Lu
3.00 · 50.0%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.2024
eV/atom
Formation energy
-0.1235
eV/atom
Corrected total energy
-24.6271
eV
Raw total energy
-24.6271
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
9.0425
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB2C3_4895_spg12

Decomposition

Lu2In Pr3In PrIn

Computed at

2025-04-13 22:04:04

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: agm102174752).

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 agm102174752
data_agm102174752
_cell_length_a     6.69920
_cell_length_b     6.69920
_cell_length_c     4.79431
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       186.33868
_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 0.00000 0.00000 0.50000 1.00000
  Lu1 Lu 0.50000 0.50000 0.00000 1.00000
  Lu2 Lu 0.50000 0.00000 0.00000 1.00000
  Lu3 Lu 0.00000 0.50000 0.00000 1.00000
  In1 In 0.33333 0.66667 0.50000 1.00000
  In2 In 0.66667 0.33333 0.50000 1.00000
Get direct link