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La5(Tb2Sc)2

Alexandria ALEX

Alex-ID: agm005668672 · Space group: P2/m (#10)

Basic Information

Formula
La5(Tb2Sc)2
Alex-ID
agm005668672
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
359.63
ų
Cell a
3.5562
Å
Cell b
8.8380
Å
Cell c
14.6690
Å
α angle
125.24
°
β angle
104.04
°
γ angle
89.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5(Tb2Sc)2
La
5.00 · 45.5%
Tb
4.00 · 36.4%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0596
eV/atom
Formation energy
0.0564
eV/atom
Corrected total energy
-55.2095
eV
Raw total energy
-55.2095
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.0595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_724_spg2

Decomposition

La5Tb LaTb Sc

Computed at

2023-06-22 15:54:00.362311

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: agm005668672).

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 agm005668672
data_agm005668672
_cell_length_a     3.55619
_cell_length_b     8.83804
_cell_length_c     14.66904
_cell_angle_alpha  125.23872
_cell_angle_beta   104.04130
_cell_angle_gamma  89.95183
_cell_volume       359.63171
_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 0.36575 0.90404 0.36633 1.00000
  La2 La 0.63425 0.09596 0.63367 1.00000
  La3 La 0.27176 0.17630 0.27218 1.00000
  La4 La 0.50000 0.00000 0.00000 1.00000
  La5 La 0.72824 0.82370 0.72782 1.00000
  Tb1 Tb 0.93550 0.62385 0.43577 1.00000
  Tb2 Tb 0.85045 0.56125 0.84988 1.00000
  Tb3 Tb 0.06450 0.37615 0.56423 1.00000
  Tb4 Tb 0.14955 0.43875 0.15012 1.00000
  Sc1 Sc 0.60229 0.72591 0.10264 1.00000
  Sc2 Sc 0.39771 0.27409 0.89736 1.00000
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