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LaTb3(ErSb3)2

Alexandria ALEX

Alex-ID: agm032253941 · Space group: C2/m (#12)

Basic Information

Formula
LaTb3(ErSb3)2
Alex-ID
agm032253941
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
367.78
ų
Cell a
9.8908
Å
Cell b
9.8908
Å
Cell c
8.8547
Å
α angle
77.00
°
β angle
103.00
°
γ angle
154.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaTb3(ErSb3)2
La
1.00 · 8.3%
Tb
3.00 · 25.0%
Er
2.00 · 16.7%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-1.1416
eV/atom
Corrected total energy
-66.3838
eV
Raw total energy
-66.3838
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
1.5885
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_166_spg12

Decomposition

TbEr3Sb4 Tb3ErSb4 LaSb

Computed at

2025-01-21 20:31:25

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: agm032253941).

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 agm032253941
data_agm032253941
_cell_length_a     9.89079
_cell_length_b     9.89079
_cell_length_c     8.85471
_cell_angle_alpha  77.00476
_cell_angle_beta   102.99524
_cell_angle_gamma  154.12891
_cell_volume       367.78232
_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 0.50000 0.50000 0.50000 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83490 0.16510 0.66871 1.00000
  Tb3 Tb 0.16510 0.83490 0.33129 1.00000
  Er1 Er 0.83201 0.16799 0.16558 1.00000
  Er2 Er 0.16799 0.83201 0.83442 1.00000
  Sb1 Sb 0.32963 0.67037 0.41269 1.00000
  Sb2 Sb 0.66730 0.33270 0.08092 1.00000
  Sb3 Sb 0.67037 0.32963 0.58731 1.00000
  Sb4 Sb 0.00188 0.99812 0.75949 1.00000
  Sb5 Sb 0.99812 0.00188 0.24051 1.00000
  Sb6 Sb 0.33270 0.66730 0.91908 1.00000
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