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La2Pr

Alexandria ALEX

Alex-ID: agm015463553 · Space group: C2/m (#12)

Basic Information

Formula
La2Pr
Alex-ID
agm015463553
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.22
ų
Cell a
6.4497
Å
Cell b
6.4497
Å
Cell c
15.3549
Å
α angle
69.67
°
β angle
110.33
°
γ angle
146.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pr
La
6.00 · 66.7%
Pr
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0174
eV/atom
Formation energy
0.0097
eV/atom
Corrected total energy
-43.8288
eV
Raw total energy
-43.8288
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8569
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8463_spg12

Decomposition

La2Pr

Computed at

2025-01-22 17:54:50

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: agm015463553).

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 agm015463553
data_agm015463553
_cell_length_a     6.44970
_cell_length_b     6.44970
_cell_length_c     15.35494
_cell_angle_alpha  69.66571
_cell_angle_beta   110.33429
_cell_angle_gamma  146.53446
_cell_volume       328.21912
_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 0.44499 0.55501 0.27774 1.00000
  La2 La 0.55501 0.44499 0.72226 1.00000
  La3 La 0.22264 0.77736 0.38811 1.00000
  La4 La 0.33319 0.66681 0.83304 1.00000
  La5 La 0.66681 0.33319 0.16696 1.00000
  La6 La 0.77736 0.22264 0.61189 1.00000
  Pr1 Pr 0.11134 0.88866 0.94435 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.88866 0.11134 0.05565 1.00000
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