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La(Pr3In)2

Alexandria ALEX

Alex-ID: agm005676197 · Space group: C2/m (#12)

Basic Information

Formula
La(Pr3In)2
Alex-ID
agm005676197
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.42
ų
Cell a
4.9643
Å
Cell b
6.2212
Å
Cell c
10.7417
Å
α angle
73.81
°
β angle
76.64
°
γ angle
66.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La(Pr3In)2
La
1.00 · 11.1%
Pr
6.00 · 66.7%
In
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2130
eV/atom
Corrected total energy
-41.0878
eV
Raw total energy
-41.0878
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_643_spg12

Decomposition

LaPr5In2 Pr

Computed at

2023-07-07 13:18:00.387609

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: agm005676197).

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 agm005676197
data_agm005676197
_cell_length_a     4.96433
_cell_length_b     6.22120
_cell_length_c     10.74171
_cell_angle_alpha  73.81125
_cell_angle_beta   76.63951
_cell_angle_gamma  66.48528
_cell_volume       289.41882
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.67065 0.54784 0.11086 1.00000
  Pr2 Pr 0.32935 0.45216 0.88914 1.00000
  Pr3 Pr 0.32823 0.79267 0.55087 1.00000
  Pr4 Pr 0.00985 0.65604 0.32426 1.00000
  Pr5 Pr 0.99015 0.34396 0.67574 1.00000
  Pr6 Pr 0.67177 0.20733 0.44913 1.00000
  In1 In 0.33695 0.10653 0.21958 1.00000
  In2 In 0.66305 0.89347 0.78042 1.00000
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