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La2Tb3Nb2

Alexandria ALEX

Alex-ID: agm009352134 · Space group: C2/m (#12)

Basic Information

Formula
La2Tb3Nb2
Alex-ID
agm009352134
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
202.47
ų
Cell a
6.6501
Å
Cell b
6.6501
Å
Cell c
8.7829
Å
α angle
79.74
°
β angle
79.74
°
γ angle
32.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Tb3Nb2
La
2.00 · 28.6%
Tb
3.00 · 42.9%
Nb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1798
eV/atom
Formation energy
0.1766
eV/atom
Corrected total energy
-42.6551
eV
Raw total energy
-42.6551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0559
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_22_spg12

Decomposition

La3Tb5 LaTb Nb

Computed at

2024-07-11 00:04:32.521804

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: agm009352134).

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 agm009352134
data_agm009352134
_cell_length_a     6.65014
_cell_length_b     6.65014
_cell_length_c     8.78294
_cell_angle_alpha  79.73871
_cell_angle_beta   79.73871
_cell_angle_gamma  32.03552
_cell_volume       202.46580
_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 0.91458 0.91458 0.71077 1.00000
  La2 La 0.08542 0.08542 0.28923 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.65904 0.65904 0.63165 1.00000
  Tb3 Tb 0.34096 0.34096 0.36835 1.00000
  Nb1 Nb 0.78080 0.78080 0.08980 1.00000
  Nb2 Nb 0.21920 0.21920 0.91020 1.00000
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