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La3Pr2

Alexandria ALEX

Alex-ID: agm016715686 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La3Pr2
Alex-ID
agm016715686
Elements
2
Sites
30
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
1,097.35
ų
Cell a
13.3809
Å
Cell b
13.3809
Å
Cell c
15.8160
Å
α angle
90.00
°
β angle
90.00
°
γ angle
157.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr2
La
18.00 · 60.0%
Pr
12.00 · 40.0%

Energy & Stability

Energy above hull
0.0227
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-145.6448
eV
Raw total energy
-145.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
59.9854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_4455_spg36

Decomposition

LaPr La2Pr

Computed at

2025-03-13 21:20:31

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: agm016715686).

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 agm016715686
data_agm016715686
_cell_length_a     13.38090
_cell_length_b     13.38090
_cell_length_c     15.81596
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  157.20057
_cell_volume       1097.34953
_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 0.05051 0.94949 0.26372 1.00000
  La2 La 0.94949 0.05051 0.76372 1.00000
  La3 La 0.85068 0.14932 0.26330 1.00000
  La4 La 0.14932 0.85068 0.76330 1.00000
  La5 La 0.14990 0.85010 0.43046 1.00000
  La6 La 0.85010 0.14990 0.93046 1.00000
  La7 La 0.95000 0.05000 0.42995 1.00000
  La8 La 0.05000 0.95000 0.92995 1.00000
  La9 La 0.55078 0.44922 0.76443 1.00000
  La10 La 0.44922 0.55078 0.26443 1.00000
  La11 La 0.85061 0.14939 0.59739 1.00000
  La12 La 0.14939 0.85061 0.09739 1.00000
  La13 La 0.24953 0.75047 0.59674 1.00000
  La14 La 0.75047 0.24953 0.09674 1.00000
  La15 La 0.65032 0.34968 0.59707 1.00000
  La16 La 0.34968 0.65032 0.09707 1.00000
  La17 La 0.65012 0.34988 0.26356 1.00000
  La18 La 0.34988 0.65012 0.76356 1.00000
  Pr1 Pr 0.24960 0.75040 0.26389 1.00000
  Pr2 Pr 0.55028 0.44972 0.43052 1.00000
  Pr3 Pr 0.24984 0.75016 0.93028 1.00000
  Pr4 Pr 0.75016 0.24984 0.43028 1.00000
  Pr5 Pr 0.65011 0.34989 0.93035 1.00000
  Pr6 Pr 0.34989 0.65011 0.43035 1.00000
  Pr7 Pr 0.55022 0.44978 0.09659 1.00000
  Pr8 Pr 0.44978 0.55022 0.59659 1.00000
  Pr9 Pr 0.94990 0.05010 0.09723 1.00000
  Pr10 Pr 0.05010 0.94990 0.59723 1.00000
  Pr11 Pr 0.44972 0.55028 0.93052 1.00000
  Pr12 Pr 0.75040 0.24960 0.76389 1.00000
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