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LaPr2

Alexandria ALEX

Alex-ID: agm003294591 · Space group: I4_1/amd (#141)

Basic Information

Formula
LaPr2
Alex-ID
agm003294591
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
219.94
ų
Cell a
3.6253
Å
Cell b
3.6253
Å
Cell c
16.9294
Å
α angle
96.15
°
β angle
96.15
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaPr2
La
2.00 · 33.3%
Pr
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1218
eV/atom
Formation energy
0.1161
eV/atom
Corrected total energy
-28.2938
eV
Raw total energy
-28.2938
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1324
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1922_spg141

Decomposition

La3Pr5 Pr

Computed at

2022-01-17 08:04:55.933296

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: agm003294591).

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 agm003294591
data_agm003294591
_cell_length_a     3.62533
_cell_length_b     3.62533
_cell_length_c     16.92937
_cell_angle_alpha  96.14657
_cell_angle_beta   96.14657
_cell_angle_gamma  90.00002
_cell_volume       219.93752
_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 0.00000 0.00000 0.00000 1.00000
  La2 La 0.25000 0.75000 0.50000 1.00000
  Pr1 Pr 0.57849 0.57849 0.15698 1.00000
  Pr2 Pr 0.67151 0.17151 0.34302 1.00000
  Pr3 Pr 0.42151 0.42151 0.84302 1.00000
  Pr4 Pr 0.82849 0.32849 0.65698 1.00000
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