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La8Pr5In

Alexandria ALEX

Alex-ID: agm006109367 · Space group: C2 (#5)

Basic Information

Formula
La8Pr5In
Alex-ID
agm006109367
Elements
3
Sites
14
Space group
C2 (#5)
Crystal system
monoclinic
Volume
507.39
ų
Cell a
9.1255
Å
Cell b
9.0889
Å
Cell c
9.1255
Å
α angle
84.86
°
β angle
123.97
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8Pr5In
La
8.00 · 57.1%
Pr
5.00 · 35.7%
In
1.00 · 7.1%

Energy & Stability

Energy above hull
0.1511
eV/atom
Formation energy
0.0618
eV/atom
Corrected total energy
-65.2434
eV
Raw total energy
-65.2434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
24.1623
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C8_127_spg5

Decomposition

LaPr La3In

Computed at

2023-08-13 16:42:55.699428

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: agm006109367).

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 agm006109367
data_agm006109367
_cell_length_a     9.12550
_cell_length_b     9.08895
_cell_length_c     9.12551
_cell_angle_alpha  84.85812
_cell_angle_beta   123.96692
_cell_angle_gamma  122.18711
_cell_volume       507.39170
_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 0.13321 0.72926 0.05224 1.00000
  La2 La 0.98101 0.06226 0.55494 1.00000
  La3 La 0.05463 0.46430 0.35591 1.00000
  La4 La 0.62040 0.37461 0.86234 1.00000
  La5 La 0.48772 0.62540 0.24579 1.00000
  La6 La 0.49267 0.93774 0.91874 1.00000
  La7 La 0.32298 0.27074 0.40396 1.00000
  La8 La 0.89160 0.53569 0.59032 1.00000
  Pr1 Pr 0.96179 0.23370 0.92662 1.00000
  Pr2 Pr 0.89467 0.79638 0.20105 1.00000
  Pr3 Pr 0.69293 0.76630 0.72809 1.00000
  Pr4 Pr 0.49332 0.00000 0.49332 1.00000
  Pr5 Pr 0.40467 0.20362 0.09830 1.00000
  In1 In 0.31839 0.50000 0.81838 1.00000
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