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LiTbPr

Alexandria ALEX

Alex-ID: agm005686830 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
LiTbPr
Alex-ID
agm005686830
Elements
3
Sites
6
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
177.03
ų
Cell a
3.6871
Å
Cell b
3.6871
Å
Cell c
13.0224
Å
α angle
89.95
°
β angle
89.95
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTbPr
Li
2.00 · 33.3%
Tb
2.00 · 33.3%
Pr
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0583
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-22.3214
eV
Raw total energy
-22.3214
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.1612
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_2216_spg67

Decomposition

Tb5Pr3 Li Pr

Computed at

2023-06-20 14:25:38.895496

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: agm005686830).

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 agm005686830
data_agm005686830
_cell_length_a     3.68709
_cell_length_b     3.68709
_cell_length_c     13.02240
_cell_angle_alpha  89.94590
_cell_angle_beta   89.94590
_cell_angle_gamma  90.03701
_cell_volume       177.03450
_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
  Li1 Li 0.75093 0.75093 0.55012 1.00000
  Li2 Li 0.24907 0.24907 0.44988 1.00000
  Tb1 Tb 0.25134 0.25134 0.70850 1.00000
  Tb2 Tb 0.74866 0.74866 0.29150 1.00000
  Pr1 Pr 0.75054 0.75054 0.89612 1.00000
  Pr2 Pr 0.24946 0.24946 0.10388 1.00000
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