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Ba(La2Pr)6

Alexandria ALEX

Alex-ID: agm006120318 · Space group: R-3 (#148)

Basic Information

Formula
Ba(La2Pr)6
Alex-ID
agm006120318
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
711.32
ų
Cell a
9.2183
Å
Cell b
9.9269
Å
Cell c
9.9269
Å
α angle
69.13
°
β angle
71.97
°
γ angle
108.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(La2Pr)6
Ba
1.00 · 5.3%
La
12.00 · 63.2%
Pr
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
0.0425
eV/atom
Corrected total energy
-88.9482
eV
Raw total energy
-88.9482
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
35.9384
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

La2Pr Ba

Computed at

2023-08-25 13:26:03.756353

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: agm006120318).

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 agm006120318
data_agm006120318
_cell_length_a     9.21833
_cell_length_b     9.92690
_cell_length_c     9.92690
_cell_angle_alpha  69.12826
_cell_angle_beta   71.96847
_cell_angle_gamma  108.03153
_cell_volume       711.32373
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  La1 La 0.51373 0.83888 0.26909 1.00000
  La2 La 0.67485 0.89202 0.83888 1.00000
  La3 La 0.78283 0.26909 0.89202 1.00000
  La4 La 0.48627 0.16112 0.73091 1.00000
  La5 La 0.32515 0.10798 0.16112 1.00000
  La6 La 0.21717 0.73091 0.10798 1.00000
  La7 La 0.26909 0.43291 0.62140 1.00000
  La8 La 0.10951 0.37860 0.05432 1.00000
  La9 La 0.16383 0.05432 0.56709 1.00000
  La10 La 0.73091 0.56709 0.37860 1.00000
  La11 La 0.89049 0.62140 0.94568 1.00000
  La12 La 0.83617 0.94568 0.43291 1.00000
  Pr1 Pr 0.42719 0.47358 0.20933 1.00000
  Pr2 Pr 0.04639 0.68291 0.52642 1.00000
  Pr3 Pr 0.36348 0.79067 0.68291 1.00000
  Pr4 Pr 0.57281 0.52642 0.79067 1.00000
  Pr5 Pr 0.95361 0.31709 0.47358 1.00000
  Pr6 Pr 0.63652 0.20933 0.31709 1.00000
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