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La2(PrIn)5

Alexandria ALEX

Alex-ID: agm005667449 · Space group: C2/m (#12)

Basic Information

Formula
La2(PrIn)5
Alex-ID
agm005667449
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
366.57
ų
Cell a
4.5496
Å
Cell b
10.7123
Å
Cell c
8.2609
Å
α angle
99.95
°
β angle
74.02
°
γ angle
77.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2(PrIn)5
La
2.00 · 16.7%
Pr
5.00 · 41.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0643
eV/atom
Formation energy
-0.3543
eV/atom
Corrected total energy
-51.8740
eV
Raw total energy
-51.8740
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
13.3868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

LaPr5In2 La4PrIn3 PrIn

Computed at

2023-06-19 02:11:14.028866

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: agm005667449).

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 agm005667449
data_agm005667449
_cell_length_a     4.54963
_cell_length_b     10.71230
_cell_length_c     8.26089
_cell_angle_alpha  99.95462
_cell_angle_beta   74.01584
_cell_angle_gamma  77.73959
_cell_volume       366.56927
_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 0.33495 0.50625 0.82384 1.00000
  La2 La 0.66505 0.49375 0.17616 1.00000
  Pr1 Pr 0.67986 0.24455 0.39573 1.00000
  Pr2 Pr 0.00610 0.23512 0.75267 1.00000
  Pr3 Pr 0.99390 0.76488 0.24733 1.00000
  Pr4 Pr 0.32014 0.75545 0.60427 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.50000 0.50000 1.00000
  In2 In 0.66242 0.74585 0.92930 1.00000
  In3 In 0.32280 0.00261 0.35179 1.00000
  In4 In 0.67720 0.99739 0.64821 1.00000
  In5 In 0.33758 0.25415 0.07070 1.00000
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