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La9Tb

Alexandria ALEX

Alex-ID: agm016791504 · Space group: P-1 (#2)

Basic Information

Formula
La9Tb
Alex-ID
agm016791504
Elements
2
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
360.34
ų
Cell a
6.4159
Å
Cell b
6.4308
Å
Cell c
9.8164
Å
α angle
102.81
°
β angle
109.04
°
γ angle
99.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La9Tb
La
9.00 · 90.0%
Tb
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0130
eV/atom
Formation energy
0.0112
eV/atom
Corrected total energy
-48.8671
eV
Raw total energy
-48.8671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
20.0745
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_15_spg44

Decomposition

La15Tb La7Tb

Computed at

2025-01-04 11:22:58

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: agm016791504).

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 agm016791504
data_agm016791504
_cell_length_a     6.41592
_cell_length_b     6.43078
_cell_length_c     9.81640
_cell_angle_alpha  102.80594
_cell_angle_beta   109.03566
_cell_angle_gamma  99.72203
_cell_volume       360.34391
_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 0.19981 0.49969 0.89832 1.00000
  La2 La 0.39862 0.50043 0.30200 1.00000
  La3 La 0.80019 0.50031 0.10168 1.00000
  La4 La 0.60138 0.49957 0.69800 1.00000
  La5 La 0.19849 0.00118 0.40077 1.00000
  La6 La 0.80151 0.99882 0.59923 1.00000
  La7 La 0.60103 0.00261 0.20118 1.00000
  La8 La 0.39897 0.99739 0.79882 1.00000
  La9 La 0.00000 0.00000 0.00000 1.00000
  Tb1 Tb 0.00000 0.50000 0.50000 1.00000
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