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La5TbPr12

Alexandria ALEX

Alex-ID: agm061369476 · Space group: C2/m (#12)

Basic Information

Formula
La5TbPr12
Alex-ID
agm061369476
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.51
ų
Cell a
6.4581
Å
Cell b
6.4581
Å
Cell c
18.1898
Å
α angle
86.59
°
β angle
93.41
°
γ angle
60.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5TbPr12
La
5.00 · 27.8%
Tb
1.00 · 5.6%
Pr
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0116
eV/atom
Formation energy
0.0066
eV/atom
Corrected total energy
-86.5584
eV
Raw total energy
-86.5583
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
25.3541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

LaTb4Pr3 La3Pr5 Pr

Computed at

2025-02-27 10:59:51

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: agm061369476).

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 agm061369476
data_agm061369476
_cell_length_a     6.45807
_cell_length_b     6.45807
_cell_length_c     18.18982
_cell_angle_alpha  86.59047
_cell_angle_beta   93.40953
_cell_angle_gamma  60.02550
_cell_volume       652.50616
_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 0.50000 0.50000 0.50000 1.00000
  La2 La 0.83324 0.83324 0.50000 1.00000
  La3 La 0.16676 0.16676 0.50000 1.00000
  La4 La 0.33336 0.33336 0.00000 1.00000
  La5 La 0.66664 0.66664 0.00000 1.00000
  Tb1 Tb 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.77743 0.22257 0.33325 1.00000
  Pr2 Pr 0.22257 0.77743 0.66675 1.00000
  Pr3 Pr 0.61233 0.38767 0.83338 1.00000
  Pr4 Pr 0.38767 0.61233 0.16662 1.00000
  Pr5 Pr 0.94379 0.72443 0.83338 1.00000
  Pr6 Pr 0.72443 0.94379 0.16662 1.00000
  Pr7 Pr 0.27557 0.05621 0.83338 1.00000
  Pr8 Pr 0.05621 0.27557 0.16662 1.00000
  Pr9 Pr 0.88879 0.44489 0.66668 1.00000
  Pr10 Pr 0.55511 0.11121 0.66668 1.00000
  Pr11 Pr 0.44489 0.88879 0.33332 1.00000
  Pr12 Pr 0.11121 0.55511 0.33332 1.00000
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