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La12Pr6Zr

Alexandria ALEX

Alex-ID: agm006117212 · Space group: R-3 (#148)

Basic Information

Formula
La12Pr6Zr
Alex-ID
agm006117212
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
676.39
ų
Cell a
9.7572
Å
Cell b
9.7572
Å
Cell c
9.7572
Å
α angle
110.84
°
β angle
110.84
°
γ angle
110.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La12Pr6Zr
La
12.00 · 63.2%
Pr
6.00 · 31.6%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0491
eV/atom
Formation energy
0.0419
eV/atom
Corrected total energy
-95.5852
eV
Raw total energy
-95.5852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
34.9294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

La2Pr Zr

Computed at

2023-08-30 05:56:22.533793

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: agm006117212).

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 agm006117212
data_agm006117212
_cell_length_a     9.75722
_cell_length_b     9.75722
_cell_length_c     9.75722
_cell_angle_alpha  110.84119
_cell_angle_beta   110.84120
_cell_angle_gamma  110.84119
_cell_volume       676.38840
_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 0.37338 0.05817 0.58443 1.00000
  La2 La 0.05817 0.58443 0.37338 1.00000
  La3 La 0.58443 0.37338 0.05817 1.00000
  La4 La 0.62662 0.94183 0.41557 1.00000
  La5 La 0.94183 0.41557 0.62662 1.00000
  La6 La 0.41557 0.62662 0.94183 1.00000
  La7 La 0.10121 0.15116 0.74356 1.00000
  La8 La 0.25644 0.89879 0.84884 1.00000
  La9 La 0.84884 0.25644 0.89879 1.00000
  La10 La 0.89879 0.84884 0.25644 1.00000
  La11 La 0.74356 0.10121 0.15116 1.00000
  La12 La 0.15116 0.74356 0.10121 1.00000
  Pr1 Pr 0.20392 0.30651 0.46085 1.00000
  Pr2 Pr 0.69349 0.53915 0.79608 1.00000
  Pr3 Pr 0.53915 0.79608 0.69349 1.00000
  Pr4 Pr 0.79608 0.69349 0.53915 1.00000
  Pr5 Pr 0.30651 0.46085 0.20392 1.00000
  Pr6 Pr 0.46085 0.20392 0.30651 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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