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La3Pr

Alexandria ALEX

Alex-ID: agm008124362 · Space group: Cmcm (#63)

Basic Information

Formula
La3Pr
Alex-ID
agm008124362
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.48
ų
Cell a
7.5116
Å
Cell b
7.5116
Å
Cell c
6.0860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Pr
La
6.00 · 75.0%
Pr
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0405
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-38.8645
eV
Raw total energy
-38.8645
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.5806
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1816_spg63

Decomposition

La5Pr La2Pr

Computed at

2024-05-04 09:56:15.054105

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: agm008124362).

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 agm008124362
data_agm008124362
_cell_length_a     7.51163
_cell_length_b     7.51163
_cell_length_c     6.08595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.96871
_cell_volume       297.48432
_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 0.08323 0.91677 0.25000 1.00000
  La2 La 0.58407 0.91641 0.25000 1.00000
  La3 La 0.08359 0.41593 0.25000 1.00000
  La4 La 0.91677 0.08323 0.75000 1.00000
  La5 La 0.41593 0.08359 0.75000 1.00000
  La6 La 0.91641 0.58407 0.75000 1.00000
  Pr1 Pr 0.58349 0.41651 0.25000 1.00000
  Pr2 Pr 0.41651 0.58349 0.75000 1.00000
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