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La5Tb

Alexandria ALEX

Alex-ID: agm010177227 · Space group: P2/m (#10)

Alexandria Database API

Basic Information

Formula
La5Tb
Alex-ID
agm010177227
Elements
2
Sites
6
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
214.72
ų
Cell a
3.6956
Å
Cell b
6.3819
Å
Cell c
9.1039
Å
α angle
89.99
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Tb
La
5.00 · 83.3%
Tb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0170
eV/atom
Formation energy
0.0142
eV/atom
Corrected total energy
-29.1844
eV
Raw total energy
-29.1843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
11.5484
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_99_spg65

Decomposition

La5Tb

Computed at

2024-05-04 11:04:47.972755

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: agm010177227).

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 agm010177227
data_agm010177227
_cell_length_a     3.69565
_cell_length_b     6.38191
_cell_length_c     9.10393
_cell_angle_alpha  89.99414
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       214.71893
_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 0.00000 0.00000 0.50000 1.00000
  La2 La 0.00000 0.66631 0.83045 1.00000
  La3 La 0.50000 0.83194 0.16790 1.00000
  La4 La 0.50000 0.16806 0.83210 1.00000
  La5 La 0.00000 0.33369 0.16955 1.00000
  Tb1 Tb 0.50000 0.50000 0.50000 1.00000
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