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TbNdSI

Alexandria ALEX

Alex-ID: agm005199759 · Space group: R3m (#160)

Basic Information

Formula
TbNdSI
Alex-ID
agm005199759
Elements
4
Sites
4
Space group
R3m (#160)
Crystal system
trigonal
Volume
108.27
ų
Cell a
3.9938
Å
Cell b
3.9962
Å
Cell c
8.1644
Å
α angle
90.00
°
β angle
104.10
°
γ angle
120.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdSI
Tb
1.00 · 25.0%
Nd
1.00 · 25.0%
S
1.00 · 25.0%
I
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-1.5692
eV/atom
Corrected total energy
-21.3592
eV
Raw total energy
-20.6958
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2026
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABCD_778_spg160

Decomposition

Tb6S5 Nd2SI2 Tb

Computed at

2022-07-10 18:45:03.756089

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: agm005199759).

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 agm005199759
data_agm005199759
_cell_length_a     3.99378
_cell_length_b     3.99620
_cell_length_c     8.16441
_cell_angle_alpha  90.00189
_cell_angle_beta   104.09642
_cell_angle_gamma  120.01603
_cell_volume       108.27205
_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 0.09879 0.94737 0.06154 1.00000
  Nd1 Nd 0.50769 0.15178 0.67458 1.00000
  S1 S 0.31102 0.55345 0.87946 1.00000
  I1 I 0.96040 0.37821 0.35409 1.00000
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