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La5Tb2Pr

Alexandria ALEX

Alex-ID: agm016204643 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
La5Tb2Pr
Alex-ID
agm016204643
Elements
3
Sites
32
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
1,137.34
ų
Cell a
7.4279
Å
Cell b
11.9512
Å
Cell c
12.8118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb2Pr
La
20.00 · 62.5%
Tb
8.00 · 25.0%
Pr
4.00 · 12.5%

Energy & Stability

Energy above hull
0.0104
eV/atom
Formation energy
0.0043
eV/atom
Corrected total energy
-154.6048
eV
Raw total energy
-154.6048
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
42.5173
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_289_spg55

Decomposition

La5Pr La3Tb4Pr La3Tb5

Computed at

2025-03-29 09:26:21

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: agm016204643).

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 agm016204643
data_agm016204643
_cell_length_a     7.42791
_cell_length_b     11.95123
_cell_length_c     12.81179
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1137.33726
_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 0.74632 0.25091 0.83396 1.00000
  La2 La 0.74632 0.74909 0.16604 1.00000
  La3 La 0.25368 0.75091 0.66604 1.00000
  La4 La 0.25368 0.24909 0.33396 1.00000
  La5 La 0.25368 0.74909 0.16604 1.00000
  La6 La 0.25368 0.25091 0.83396 1.00000
  La7 La 0.74632 0.24909 0.33396 1.00000
  La8 La 0.74632 0.75091 0.66604 1.00000
  La9 La 0.00000 0.00092 0.74773 1.00000
  La10 La 0.00000 0.99908 0.25227 1.00000
  La11 La 0.00000 0.50092 0.75227 1.00000
  La12 La 0.00000 0.49908 0.24773 1.00000
  La13 La 0.50000 0.00090 0.74710 1.00000
  La14 La 0.50000 0.99910 0.25290 1.00000
  La15 La 0.50000 0.50090 0.75290 1.00000
  La16 La 0.50000 0.49910 0.24710 1.00000
  La17 La 0.74500 0.00000 0.00000 1.00000
  La18 La 0.25500 0.50000 0.50000 1.00000
  La19 La 0.25500 0.00000 0.00000 1.00000
  La20 La 0.74500 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.25250 0.08407 1.00000
  Tb2 Tb 0.50000 0.74750 0.91593 1.00000
  Tb3 Tb 0.50000 0.75250 0.41593 1.00000
  Tb4 Tb 0.50000 0.24750 0.58407 1.00000
  Tb5 Tb 0.74703 0.50000 0.00000 1.00000
  Tb6 Tb 0.25297 0.00000 0.50000 1.00000
  Tb7 Tb 0.25297 0.50000 0.00000 1.00000
  Tb8 Tb 0.74703 0.00000 0.50000 1.00000
  Pr1 Pr 0.00000 0.24852 0.58252 1.00000
  Pr2 Pr 0.00000 0.75148 0.41748 1.00000
  Pr3 Pr 0.00000 0.74852 0.91748 1.00000
  Pr4 Pr 0.00000 0.25148 0.08252 1.00000
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