Navigation

HEAS Data Platform · Materials Science Database

Tb3Ce2NdSb6

Alexandria ALEX

Alex-ID: agm050954469 · Space group: C2/m (#12)

Basic Information

Formula
Tb3Ce2NdSb6
Alex-ID
agm050954469
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.28
ų
Cell a
7.7212
Å
Cell b
7.7212
Å
Cell c
7.7101
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Ce2NdSb6
Tb
3.00 · 25.0%
Ce
2.00 · 16.7%
Nd
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-1.1223
eV/atom
Corrected total energy
-68.7393
eV
Raw total energy
-68.7393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
13.4958
Total magnetisation
1.4984
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

Tb2CeSb3 CeNd2Sb3

Computed at

2025-01-03 10:01:33

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: agm050954469).

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 agm050954469
data_agm050954469
_cell_length_a     7.72121
_cell_length_b     7.72121
_cell_length_c     7.71007
_cell_angle_alpha  80.38997
_cell_angle_beta   99.61003
_cell_angle_gamma  60.01163
_cell_volume       375.27904
_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
  Tb1 Tb 0.16591 0.16591 0.00000 1.00000
  Tb2 Tb 0.83409 0.83409 0.00000 1.00000
  Tb3 Tb 0.50000 0.50000 0.00000 1.00000
  Ce1 Ce 0.33313 0.33313 0.50000 1.00000
  Ce2 Ce 0.66687 0.66687 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.42075 0.91471 0.75572 1.00000
  Sb2 Sb 0.25023 0.74977 0.24418 1.00000
  Sb3 Sb 0.57925 0.08529 0.24428 1.00000
  Sb4 Sb 0.08529 0.57925 0.75572 1.00000
  Sb5 Sb 0.74977 0.25023 0.75582 1.00000
  Sb6 Sb 0.91471 0.42075 0.24428 1.00000
Get direct link