Navigation

HEAS Data Platform · Materials Science Database

La6Pr3In

Alexandria ALEX

Alex-ID: agm003577333 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La6Pr3In
Alex-ID
agm003577333
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
702.50
ų
Cell a
6.5114
Å
Cell b
11.8225
Å
Cell c
11.8225
Å
α angle
129.48
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr3In
La
12.00 · 60.0%
Pr
6.00 · 30.0%
In
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-0.0197
eV/atom
Corrected total energy
-93.7670
eV
Raw total energy
-93.7670
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0329
eV
DOS at Fermi level
28.6436
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_276_spg36

Decomposition

LaPr La3In

Computed at

2022-04-25 22:33:56.812582

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: agm003577333).

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 agm003577333
data_agm003577333
_cell_length_a     6.51140
_cell_length_b     11.82252
_cell_length_c     11.82252
_cell_angle_alpha  129.47683
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.49773
_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 0.05245 0.74810 0.62954 1.00000
  La2 La 0.55245 0.62954 0.74810 1.00000
  La3 La 0.33543 0.46789 0.90407 1.00000
  La4 La 0.83543 0.90407 0.46789 1.00000
  La5 La 0.32642 0.98127 0.01873 1.00000
  La6 La 0.79261 0.29463 0.70537 1.00000
  La7 La 0.29261 0.70537 0.29463 1.00000
  La8 La 0.82642 0.01873 0.98127 1.00000
  La9 La 0.33543 0.09593 0.53211 1.00000
  La10 La 0.83543 0.53211 0.09593 1.00000
  La11 La 0.05245 0.37046 0.25190 1.00000
  La12 La 0.55245 0.25190 0.37046 1.00000
  Pr1 Pr 0.48591 0.96220 0.70538 1.00000
  Pr2 Pr 0.98591 0.70538 0.96220 1.00000
  Pr3 Pr 0.08051 0.41995 0.58005 1.00000
  Pr4 Pr 0.58051 0.58005 0.41995 1.00000
  Pr5 Pr 0.98591 0.03780 0.29462 1.00000
  Pr6 Pr 0.48591 0.29462 0.03780 1.00000
  In1 In 0.03825 0.15829 0.84171 1.00000
  In2 In 0.53825 0.84171 0.15829 1.00000
Get direct link