Navigation

HEAS Data Platform · Materials Science Database

Tb3(NdTe3)2

Alexandria ALEX

Alex-ID: agm005604701 · Space group: C2/m (#12)

Basic Information

Formula
Tb3(NdTe3)2
Alex-ID
agm005604701
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.69
ų
Cell a
7.6391
Å
Cell b
7.6093
Å
Cell c
7.6349
Å
α angle
80.33
°
β angle
70.44
°
γ angle
59.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(NdTe3)2
Tb
3.00 · 27.3%
Nd
2.00 · 18.2%
Te
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4372
eV/atom
Corrected total energy
-58.1012
eV
Raw total energy
-58.1012
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2457
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_107_spg12

Decomposition

Tb3(NdTe3)2

Computed at

2023-06-13 00:29:06.692560

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: agm005604701).

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 agm005604701
data_agm005604701
_cell_length_a     7.63910
_cell_length_b     7.60929
_cell_length_c     7.63485
_cell_angle_alpha  80.32646
_cell_angle_beta   70.44223
_cell_angle_gamma  59.87033
_cell_volume       361.69314
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.32947 0.34106 1.00000 1.00000
  Tb3 Tb 0.67053 0.65894 0.00000 1.00000
  Nd1 Nd 0.16400 0.67200 0.50000 1.00000
  Nd2 Nd 0.83600 0.32800 0.50000 1.00000
  Te1 Te 0.41735 0.67860 0.75085 1.00000
  Te2 Te 0.73639 0.00000 0.75385 1.00000
  Te3 Te 0.09595 0.32140 0.75085 1.00000
  Te4 Te 0.26361 1.00000 0.24615 1.00000
  Te5 Te 0.58265 0.32140 0.24915 1.00000
  Te6 Te 0.90405 0.67860 0.24915 1.00000
Get direct link