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La5PrIn2

Alexandria ALEX

Alex-ID: agm042829241 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La5PrIn2
Alex-ID
agm042829241
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
258.83
ų
Cell a
7.1643
Å
Cell b
7.1643
Å
Cell c
7.1643
Å
α angle
120.30
°
β angle
120.30
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5PrIn2
La
5.00 · 62.5%
Pr
1.00 · 12.5%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2920
eV/atom
Corrected total energy
-37.2964
eV
Raw total energy
-37.2964
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_1286_spg42

Decomposition

La5PrIn2

Computed at

2024-11-07 18:48:24.728891

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: agm042829241).

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 agm042829241
data_agm042829241
_cell_length_a     7.16434
_cell_length_b     7.16434
_cell_length_c     7.16434
_cell_angle_alpha  120.30155
_cell_angle_beta   120.30155
_cell_angle_gamma  89.47848
_cell_volume       258.82690
_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
  La1 La 0.50000 0.50000 0.50000 1.00000
  La2 La 0.00000 0.50000 0.00000 1.00000
  La3 La 0.50000 0.00000 0.00000 1.00000
  La4 La 0.00000 0.00000 0.50000 1.00000
  La5 La 0.50000 0.50000 0.00000 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.50000 0.00000 0.50000 1.00000
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