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La5(TbPr)4

Alexandria ALEX

Alex-ID: agm005719829 · Space group: I4/m (#87)

Basic Information

Formula
La5(TbPr)4
Alex-ID
agm005719829
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
459.05
ų
Cell a
5.1936
Å
Cell b
9.7535
Å
Cell c
9.7535
Å
α angle
85.94
°
β angle
74.56
°
γ angle
74.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(TbPr)4
La
5.00 · 38.5%
Tb
4.00 · 30.8%
Pr
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0309
eV/atom
Formation energy
0.0243
eV/atom
Corrected total energy
-61.9862
eV
Raw total energy
-61.9862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0042
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C5_12_spg87

Decomposition

La3Tb4Pr Tb5Pr LaPr

Computed at

2023-06-30 23:12:55.290396

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: agm005719829).

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 agm005719829
data_agm005719829
_cell_length_a     5.19359
_cell_length_b     9.75347
_cell_length_c     9.75348
_cell_angle_alpha  85.93526
_cell_angle_beta   74.55917
_cell_angle_gamma  74.55917
_cell_volume       459.04536
_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 0.69103 0.84972 0.76822 1.00000
  La2 La 0.30897 0.15028 0.23178 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  La4 La 0.54075 0.76822 0.15028 1.00000
  La5 La 0.45925 0.23178 0.84972 1.00000
  Tb1 Tb 0.76710 0.38754 0.07825 1.00000
  Tb2 Tb 0.23290 0.61246 0.92175 1.00000
  Tb3 Tb 0.84535 0.92175 0.38754 1.00000
  Tb4 Tb 0.15465 0.07825 0.61246 1.00000
  Pr1 Pr 0.92248 0.46135 0.69368 1.00000
  Pr2 Pr 0.61617 0.30632 0.46135 1.00000
  Pr3 Pr 0.07752 0.53865 0.30632 1.00000
  Pr4 Pr 0.38383 0.69368 0.53865 1.00000
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