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LaTb2Sc3

Alexandria ALEX

Alex-ID: agm014469665 · Space group: Imma (#74)

Basic Information

Formula
LaTb2Sc3
Alex-ID
agm014469665
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
344.58
ų
Cell a
9.1577
Å
Cell b
9.1577
Å
Cell c
9.1154
Å
α angle
60.14
°
β angle
119.86
°
γ angle
148.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb2Sc3
La
2.00 · 16.7%
Tb
4.00 · 33.3%
Sc
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
0.0561
eV/atom
Corrected total energy
-65.7003
eV
Raw total energy
-65.7003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
17.3854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2573_spg12

Decomposition

LaTb7 La3Tb5 Sc

Computed at

2025-04-14 07:33:00

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: agm014469665).

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 agm014469665
data_agm014469665
_cell_length_a     9.15766
_cell_length_b     9.15766
_cell_length_c     9.11541
_cell_angle_alpha  60.13949
_cell_angle_beta   119.86051
_cell_angle_gamma  148.20696
_cell_volume       344.57971
_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 0.16342 0.83658 0.41342 1.00000
  La2 La 0.83658 0.16342 0.58658 1.00000
  Tb1 Tb 0.83246 0.16754 0.08247 1.00000
  Tb2 Tb 0.50385 0.49615 0.75386 1.00000
  Tb3 Tb 0.16754 0.83246 0.91753 1.00000
  Tb4 Tb 0.49615 0.50385 0.24614 1.00000
  Sc1 Sc 0.33412 0.66588 0.33194 1.00000
  Sc2 Sc 0.66588 0.33412 0.16371 1.00000
  Sc3 Sc 0.00000 0.00000 0.00000 1.00000
  Sc4 Sc 0.66588 0.33412 0.66806 1.00000
  Sc5 Sc 0.00000 0.00000 0.50000 1.00000
  Sc6 Sc 0.33412 0.66588 0.83629 1.00000
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