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La5Pr

Alexandria ALEX

Alex-ID: agm025847580 · Space group: C2/m (#12)

Basic Information

Formula
La5Pr
Alex-ID
agm025847580
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
441.77
ų
Cell a
18.1550
Å
Cell b
18.1550
Å
Cell c
6.4291
Å
α angle
86.50
°
β angle
93.50
°
γ angle
167.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr
La
10.00 · 83.3%
Pr
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-58.6580
eV
Raw total energy
-58.6580
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
22.5646
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1705_spg12

Decomposition

La5Pr

Computed at

2024-12-22 00:54:59

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: agm025847580).

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 agm025847580
data_agm025847580
_cell_length_a     18.15502
_cell_length_b     18.15502
_cell_length_c     6.42915
_cell_angle_alpha  86.49505
_cell_angle_beta   93.50495
_cell_angle_gamma  167.94402
_cell_volume       441.76890
_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 0.74931 0.25069 0.24648 1.00000
  La2 La 0.25069 0.74931 0.75352 1.00000
  La3 La 0.41750 0.58250 0.14038 1.00000
  La4 La 0.00000 0.00000 0.00000 1.00000
  La5 La 0.58250 0.41750 0.85962 1.00000
  La6 La 0.08299 0.91701 0.36234 1.00000
  La7 La 0.91701 0.08299 0.63766 1.00000
  La8 La 0.50000 0.50000 0.50000 1.00000
  La9 La 0.83423 0.16577 0.94388 1.00000
  La10 La 0.16577 0.83423 0.05612 1.00000
  Pr1 Pr 0.33226 0.66774 0.44039 1.00000
  Pr2 Pr 0.66774 0.33226 0.55961 1.00000
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