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La4Tb5Sc2

Alexandria ALEX

Alex-ID: agm005655033 · Space group: C2/m (#12)

Basic Information

Formula
La4Tb5Sc2
Alex-ID
agm005655033
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
359.55
ų
Cell a
3.6752
Å
Cell b
9.9749
Å
Cell c
12.1529
Å
α angle
69.11
°
β angle
116.92
°
γ angle
111.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4Tb5Sc2
La
4.00 · 36.4%
Tb
5.00 · 45.5%
Sc
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0727
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-54.7743
eV
Raw total energy
-54.7743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.4340
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_290_spg12

Decomposition

La3Tb5 LaTb Sc

Computed at

2023-06-22 14:16:29.696433

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: agm005655033).

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 agm005655033
data_agm005655033
_cell_length_a     3.67519
_cell_length_b     9.97491
_cell_length_c     12.15286
_cell_angle_alpha  69.10619
_cell_angle_beta   116.92306
_cell_angle_gamma  111.57953
_cell_volume       359.54930
_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 0.09447 0.07550 0.34622 1.00000
  La2 La 0.39071 0.30422 0.05767 1.00000
  La3 La 0.90553 0.92450 0.65378 1.00000
  La4 La 0.60929 0.69578 0.94233 1.00000
  Tb1 Tb 0.85578 0.20992 0.76445 1.00000
  Tb2 Tb 0.14422 0.79008 0.23555 1.00000
  Tb3 Tb 0.92029 0.66259 0.50507 1.00000
  Tb4 Tb 0.50000 0.00000 0.00000 1.00000
  Tb5 Tb 0.07971 0.33741 0.49493 1.00000
  Sc1 Sc 0.34893 0.49788 0.23373 1.00000
  Sc2 Sc 0.65107 0.50212 0.76627 1.00000
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