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La2TbSb3

Alexandria ALEX

Alex-ID: agm017100100 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
La2TbSb3
Alex-ID
agm017100100
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
801.62
ų
Cell a
6.4454
Å
Cell b
9.0905
Å
Cell c
13.6813
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2TbSb3
La
8.00 · 33.3%
Tb
4.00 · 16.7%
Sb
12.00 · 50.0%

Energy & Stability

Energy above hull
0.0157
eV/atom
Formation energy
-1.2180
eV/atom
Corrected total energy
-136.6505
eV
Raw total energy
-136.6505
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
3.2460
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_359_spg14

Decomposition

TbSb LaSb

Computed at

2025-04-15 09:02:24

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: agm017100100).

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 agm017100100
data_agm017100100
_cell_length_a     6.44543
_cell_length_b     9.09052
_cell_length_c     13.68131
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       801.62001
_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 0.25000 0.87481 0.74651 1.00000
  La2 La 0.25000 0.37481 0.75349 1.00000
  La3 La 0.25000 0.87260 0.41758 1.00000
  La4 La 0.25000 0.37260 0.08242 1.00000
  La5 La 0.75000 0.62740 0.91758 1.00000
  La6 La 0.75000 0.12740 0.58242 1.00000
  La7 La 0.75000 0.62519 0.24651 1.00000
  La8 La 0.75000 0.12519 0.25349 1.00000
  Tb1 Tb 0.25000 0.87653 0.08550 1.00000
  Tb2 Tb 0.25000 0.37653 0.41450 1.00000
  Tb3 Tb 0.75000 0.62347 0.58550 1.00000
  Tb4 Tb 0.75000 0.12347 0.91450 1.00000
  Sb1 Sb 0.25000 0.61706 0.58074 1.00000
  Sb2 Sb 0.25000 0.11706 0.91926 1.00000
  Sb3 Sb 0.25000 0.63279 0.92057 1.00000
  Sb4 Sb 0.25000 0.13279 0.57943 1.00000
  Sb5 Sb 0.25000 0.62487 0.24885 1.00000
  Sb6 Sb 0.25000 0.12487 0.25115 1.00000
  Sb7 Sb 0.75000 0.87513 0.74885 1.00000
  Sb8 Sb 0.75000 0.37513 0.75115 1.00000
  Sb9 Sb 0.75000 0.86721 0.42057 1.00000
  Sb10 Sb 0.75000 0.36721 0.07943 1.00000
  Sb11 Sb 0.75000 0.88294 0.08074 1.00000
  Sb12 Sb 0.75000 0.38294 0.41926 1.00000
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