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La3Pr3Al2

Alexandria ALEX

Alex-ID: agm010014201 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
La3Pr3Al2
Alex-ID
agm010014201
Elements
3
Sites
8
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
242.71
ų
Cell a
4.9452
Å
Cell b
4.9876
Å
Cell c
9.8404
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr3Al2
La
3.00 · 37.5%
Pr
3.00 · 37.5%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.1736
eV/atom
Corrected total energy
-38.0141
eV
Raw total energy
-38.0141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
10.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_129_spg47

Decomposition

La3Pr5 Pr LaAl

Computed at

2024-05-09 08:41:58.920972

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: agm010014201).

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 agm010014201
data_agm010014201
_cell_length_a     4.94519
_cell_length_b     4.98758
_cell_length_c     9.84043
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       242.70988
_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 0.50000 0.50000 0.25039 1.00000
  La2 La 0.50000 0.50000 0.74961 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Pr1 Pr 0.00000 0.50000 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.24881 1.00000
  Al2 Al 0.00000 0.00000 0.75119 1.00000
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