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TbNdS2

Alexandria ALEX

Alex-ID: agm035647705 · Space group: C2/m (#12)

Basic Information

Formula
TbNdS2
Alex-ID
agm035647705
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
271.26
ų
Cell a
8.9282
Å
Cell b
8.9282
Å
Cell c
8.0367
Å
α angle
77.30
°
β angle
102.70
°
γ angle
154.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbNdS2
Tb
3.00 · 25.0%
Nd
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-2.3517
eV/atom
Corrected total energy
-81.1988
eV
Raw total energy
-77.2180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
5.5987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

TbNd4S5 Tb4NdS5

Computed at

2025-01-21 23:56:28

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: agm035647705).

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 agm035647705
data_agm035647705
_cell_length_a     8.92815
_cell_length_b     8.92815
_cell_length_c     8.03674
_cell_angle_alpha  77.30306
_cell_angle_beta   102.69694
_cell_angle_gamma  154.23833
_cell_volume       271.26423
_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 0.50000 0.50000 0.50000 1.00000
  Tb2 Tb 0.83214 0.16786 0.66737 1.00000
  Tb3 Tb 0.16786 0.83214 0.33263 1.00000
  Nd1 Nd 0.16495 0.83505 0.83534 1.00000
  Nd2 Nd 0.83505 0.16495 0.16466 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  S1 S 0.66774 0.33226 0.09393 1.00000
  S2 S 0.33390 0.66610 0.42511 1.00000
  S3 S 0.33226 0.66774 0.90607 1.00000
  S4 S 0.00461 0.99539 0.26167 1.00000
  S5 S 0.99539 0.00461 0.73833 1.00000
  S6 S 0.66610 0.33390 0.57489 1.00000
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