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LaTb4Sc

Alexandria ALEX

Alex-ID: agm003736795 · Space group: C2/m (#12)

Basic Information

Formula
LaTb4Sc
Alex-ID
agm003736795
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
188.75
ų
Cell a
5.0312
Å
Cell b
7.9424
Å
Cell c
6.1338
Å
α angle
105.32
°
β angle
65.79
°
γ angle
71.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb4Sc
La
1.00 · 16.7%
Tb
4.00 · 66.7%
Sc
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0462
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-29.5247
eV
Raw total energy
-29.5247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
9.2162
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4_1110_spg12

Decomposition

LaTb7 La3Tb5 Sc

Computed at

2022-04-19 00:22:01.504784

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: agm003736795).

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 agm003736795
data_agm003736795
_cell_length_a     5.03122
_cell_length_b     7.94236
_cell_length_c     6.13378
_cell_angle_alpha  105.31858
_cell_angle_beta   65.78741
_cell_angle_gamma  71.53452
_cell_volume       188.75417
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.66432 0.67260 0.99876 1.00000
  Tb2 Tb 0.33568 0.32740 0.00124 1.00000
  Tb3 Tb 0.16895 0.16220 0.49990 1.00000
  Tb4 Tb 0.83105 0.83780 0.50010 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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