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La5Pr7

Alexandria ALEX

Alex-ID: agm040123978 · Space group: P-1 (#2)

Basic Information

Formula
La5Pr7
Alex-ID
agm040123978
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
438.18
ų
Cell a
6.4469
Å
Cell b
8.3083
Å
Cell c
9.1487
Å
α angle
111.44
°
β angle
90.09
°
γ angle
104.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Pr7
La
5.00 · 41.7%
Pr
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
0.0149
eV/atom
Corrected total energy
-57.9461
eV
Raw total energy
-57.9461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
23.3321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_92_spg12

Decomposition

LaPr La3Pr5

Computed at

2025-03-16 06:10:18

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: agm040123978).

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 agm040123978
data_agm040123978
_cell_length_a     6.44695
_cell_length_b     8.30830
_cell_length_c     9.14873
_cell_angle_alpha  111.44212
_cell_angle_beta   90.09301
_cell_angle_gamma  104.94464
_cell_volume       438.17779
_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 0.08351 0.75015 0.58333 1.00000
  La2 La 0.75024 0.75041 0.25021 1.00000
  La3 La 0.24976 0.24959 0.74979 1.00000
  La4 La 0.91649 0.24985 0.41667 1.00000
  La5 La 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.50000 0.50000 1.00000
  Pr2 Pr 0.58354 0.24990 0.08342 1.00000
  Pr3 Pr 0.66723 0.00048 0.66700 1.00000
  Pr4 Pr 0.33277 0.99952 0.33300 1.00000
  Pr5 Pr 0.41646 0.75010 0.91658 1.00000
  Pr6 Pr 0.16587 0.49982 0.16634 1.00000
  Pr7 Pr 0.83413 0.50018 0.83366 1.00000
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