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La2Tb5Pr3

Alexandria ALEX

Alex-ID: agm005607005 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
La2Tb5Pr3
Alex-ID
agm005607005
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
688.99
ų
Cell a
9.2323
Å
Cell b
9.2355
Å
Cell c
11.3431
Å
α angle
122.40
°
β angle
122.39
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb5Pr3
La
4.00 · 20.0%
Tb
10.00 · 50.0%
Pr
6.00 · 30.0%

Energy & Stability

Energy above hull
0.1760
eV/atom
Formation energy
0.1705
eV/atom
Corrected total energy
-91.3266
eV
Raw total energy
-91.3266
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
28.0069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_183_spg15

Decomposition

Tb5Pr LaPr

Computed at

2023-06-24 18:45:33.246554

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: agm005607005).

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 agm005607005
data_agm005607005
_cell_length_a     9.23228
_cell_length_b     9.23553
_cell_length_c     11.34308
_cell_angle_alpha  122.39718
_cell_angle_beta   122.39122
_cell_angle_gamma  71.56342
_cell_volume       688.99231
_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 0.76761 0.01948 0.74419 1.00000
  La2 La 0.23239 0.98052 0.25581 1.00000
  La3 La 0.47657 0.72471 0.74419 1.00000
  La4 La 0.52343 0.27529 0.25581 1.00000
  Tb1 Tb 0.27581 0.52581 0.05162 1.00000
  Tb2 Tb 0.72419 0.47419 0.94838 1.00000
  Tb3 Tb 0.02842 0.77842 0.55685 1.00000
  Tb4 Tb 0.52899 0.27899 0.55797 1.00000
  Tb5 Tb 0.97158 0.22158 0.44315 1.00000
  Tb6 Tb 0.47101 0.72101 0.44203 1.00000
  Tb7 Tb 0.86947 0.61464 0.73443 1.00000
  Tb8 Tb 0.13053 0.38536 0.26557 1.00000
  Tb9 Tb 0.36495 0.11977 0.73442 1.00000
  Tb10 Tb 0.63505 0.88023 0.26558 1.00000
  Pr1 Pr 0.22675 0.97676 0.95351 1.00000
  Pr2 Pr 0.77325 0.02324 0.04649 1.00000
  Pr3 Pr 0.73018 0.48228 0.25267 1.00000
  Pr4 Pr 0.26982 0.51772 0.74733 1.00000
  Pr5 Pr 0.02249 0.77040 0.25268 1.00000
  Pr6 Pr 0.97751 0.22960 0.74732 1.00000
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