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La4PrIn

Alexandria ALEX

Alex-ID: agm005753650 · Space group: P2_1/m (#11)

Basic Information

Formula
La4PrIn
Alex-ID
agm005753650
Elements
3
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
400.85
ų
Cell a
6.3040
Å
Cell b
7.1290
Å
Cell c
8.9213
Å
α angle
90.00
°
β angle
88.79
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4PrIn
La
8.00 · 66.7%
Pr
2.00 · 16.7%
In
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-56.4959
eV
Raw total energy
-56.4959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
16.0744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_669_spg11

Decomposition

LaPr La3In

Computed at

2023-07-28 15:07:45.384669

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: agm005753650).

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 agm005753650
data_agm005753650
_cell_length_a     6.30399
_cell_length_b     7.12904
_cell_length_c     8.92133
_cell_angle_alpha  90.00000
_cell_angle_beta   88.78543
_cell_angle_gamma  90.00000
_cell_volume       400.84707
_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 0.33836 0.00820 0.65991 1.00000
  La2 La 0.66164 0.99180 0.34009 1.00000
  La3 La 0.66164 0.50820 0.34009 1.00000
  La4 La 0.33836 0.49180 0.65991 1.00000
  La5 La 0.00000 0.50000 0.00000 1.00000
  La6 La 0.00000 0.00000 0.00000 1.00000
  La7 La 0.51918 0.25000 0.98277 1.00000
  La8 La 0.48082 0.75000 0.01723 1.00000
  Pr1 Pr 0.84008 0.75000 0.66962 1.00000
  Pr2 Pr 0.15992 0.25000 0.33038 1.00000
  In1 In 0.84014 0.25000 0.65539 1.00000
  In2 In 0.15986 0.75000 0.34461 1.00000
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