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La3Tb2Sc

Alexandria ALEX

Alex-ID: agm005689250 · Space group: P-1 (#2)

Basic Information

Formula
La3Tb2Sc
Alex-ID
agm005689250
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.10
ų
Cell a
7.2109
Å
Cell b
10.3140
Å
Cell c
7.2361
Å
α angle
80.58
°
β angle
119.54
°
γ angle
121.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Tb2Sc
La
6.00 · 50.0%
Tb
4.00 · 33.3%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0513
eV/atom
Formation energy
0.0481
eV/atom
Corrected total energy
-60.1801
eV
Raw total energy
-60.1801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0267
eV
DOS at Fermi level
17.3249
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2372_spg2

Decomposition

La5Tb LaTb Sc

Computed at

2023-08-24 20:44:49.907138

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: agm005689250).

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 agm005689250
data_agm005689250
_cell_length_a     7.21089
_cell_length_b     10.31397
_cell_length_c     7.23607
_cell_angle_alpha  80.58431
_cell_angle_beta   119.53822
_cell_angle_gamma  121.06055
_cell_volume       398.10281
_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 0.25564 0.00512 0.75088 1.00000
  La2 La 0.74436 0.99488 0.24912 1.00000
  La3 La 0.80859 0.67335 0.86396 1.00000
  La4 La 0.18929 0.33348 0.63567 1.00000
  La5 La 0.81071 0.66652 0.36433 1.00000
  La6 La 0.19141 0.32665 0.13604 1.00000
  Tb1 Tb 0.31001 0.67670 0.36475 1.00000
  Tb2 Tb 0.30272 0.66804 0.86134 1.00000
  Tb3 Tb 0.69728 0.33196 0.13866 1.00000
  Tb4 Tb 0.68999 0.32330 0.63525 1.00000
  Sc1 Sc 0.26117 0.00369 0.25654 1.00000
  Sc2 Sc 0.73883 0.99631 0.74346 1.00000
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