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La3TbSc2

Alexandria ALEX

Alex-ID: agm019307299 · Space group: C2/m (#12)

Basic Information

Formula
La3TbSc2
Alex-ID
agm019307299
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
377.69
ų
Cell a
9.2818
Å
Cell b
9.2818
Å
Cell c
9.8282
Å
α angle
58.96
°
β angle
121.04
°
γ angle
148.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TbSc2
La
6.00 · 50.0%
Tb
2.00 · 16.7%
Sc
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
0.0695
eV/atom
Corrected total energy
-63.3209
eV
Raw total energy
-63.3209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0079
eV
DOS at Fermi level
19.4098
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C3_5132_spg12

Decomposition

La5Tb LaTb Sc

Computed at

2025-04-14 07:23:49

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: agm019307299).

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 agm019307299
data_agm019307299
_cell_length_a     9.28177
_cell_length_b     9.28177
_cell_length_c     9.82822
_cell_angle_alpha  58.95686
_cell_angle_beta   121.04314
_cell_angle_gamma  148.09471
_cell_volume       377.69304
_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 0.24727 0.75273 0.63463 1.00000
  La2 La 0.08289 0.91711 0.20695 1.00000
  La3 La 0.41183 0.58817 0.05088 1.00000
  La4 La 0.75273 0.24727 0.36537 1.00000
  La5 La 0.58817 0.41183 0.94912 1.00000
  La6 La 0.91711 0.08289 0.79305 1.00000
  Tb1 Tb 0.41630 0.58370 0.52913 1.00000
  Tb2 Tb 0.58370 0.41630 0.47087 1.00000
  Sc1 Sc 0.25009 0.74991 0.11494 1.00000
  Sc2 Sc 0.74991 0.25009 0.88506 1.00000
  Sc3 Sc 0.91621 0.08379 0.29331 1.00000
  Sc4 Sc 0.08379 0.91621 0.70669 1.00000
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