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La2TbPr3

Alexandria ALEX

Alex-ID: agm032398653 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La2TbPr3
Alex-ID
agm032398653
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
215.57
ų
Cell a
8.2837
Å
Cell b
8.2837
Å
Cell c
5.2268
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbPr3
La
2.00 · 33.3%
Tb
1.00 · 16.7%
Pr
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0289
eV/atom
Formation energy
0.0227
eV/atom
Corrected total energy
-28.7028
eV
Raw total energy
-28.7028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0124
eV
DOS at Fermi level
11.1983
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3_spg65

Decomposition

LaTb4Pr3 La3Pr5 LaPr

Computed at

2025-04-15 06:05:48

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: agm032398653).

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 agm032398653
data_agm032398653
_cell_length_a     8.28374
_cell_length_b     8.28374
_cell_length_c     5.22684
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.05571
_cell_volume       215.57291
_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 0.83463 0.16537 0.50000 1.00000
  La2 La 0.16537 0.83463 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
  Pr1 Pr 0.33474 0.66526 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.66526 0.33474 0.00000 1.00000
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