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La6Pr5

Alexandria ALEX

Alex-ID: agm026211757 · Space group: C2/m (#12)

Basic Information

Formula
La6Pr5
Alex-ID
agm026211757
Elements
2
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
401.13
ų
Cell a
9.8387
Å
Cell b
9.8387
Å
Cell c
11.1622
Å
α angle
86.25
°
β angle
93.75
°
γ angle
158.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Pr5
La
6.00 · 54.5%
Pr
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
0.0122
eV/atom
Corrected total energy
-53.3505
eV
Raw total energy
-53.3505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.5539
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B6_697_spg12

Decomposition

LaPr La2Pr

Computed at

2025-03-05 05:36:37

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: agm026211757).

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 agm026211757
data_agm026211757
_cell_length_a     9.83875
_cell_length_b     9.83875
_cell_length_c     11.16215
_cell_angle_alpha  86.25443
_cell_angle_beta   93.74557
_cell_angle_gamma  158.15688
_cell_volume       401.12976
_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 0.40944 0.59056 0.04596 1.00000
  La2 La 0.13686 0.86314 0.68156 1.00000
  La3 La 0.59056 0.40944 0.95404 1.00000
  La4 La 0.86314 0.13686 0.31844 1.00000
  La5 La 0.68194 0.31806 0.41045 1.00000
  La6 La 0.31806 0.68194 0.58955 1.00000
  Pr1 Pr 0.22754 0.77246 0.13634 1.00000
  Pr2 Pr 0.77246 0.22754 0.86366 1.00000
  Pr3 Pr 0.04516 0.95484 0.22673 1.00000
  Pr4 Pr 0.50000 0.50000 0.50000 1.00000
  Pr5 Pr 0.95484 0.04516 0.77327 1.00000
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