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Na3Tb(NdS3)2

Alexandria ALEX

Alex-ID: agm016439722 · Space group: C2/m (#12)

Basic Information

Formula
Na3Tb(NdS3)2
Alex-ID
agm016439722
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.12
ų
Cell a
9.1584
Å
Cell b
9.1584
Å
Cell c
8.1967
Å
α angle
76.95
°
β angle
103.05
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Tb(NdS3)2
Na
3.00 · 25.0%
Tb
1.00 · 8.3%
Nd
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.1393
eV/atom
Corrected total energy
-68.5701
eV
Raw total energy
-64.5893
eV

Electronic Structure

Indirect band gap
2.2079
eV
Direct band gap
2.3690
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

NaTbS2 NaNdS2

Computed at

2025-02-07 09:54:48

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: agm016439722).

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 agm016439722
data_agm016439722
_cell_length_a     9.15838
_cell_length_b     9.15838
_cell_length_c     8.19671
_cell_angle_alpha  76.95394
_cell_angle_beta   103.04606
_cell_angle_gamma  154.19752
_cell_volume       291.11625
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.16607 0.83393 0.83348 1.00000
  Na3 Na 0.83393 0.16607 0.16652 1.00000
  Tb1 Tb 0.50000 0.50000 0.00000 1.00000
  Nd1 Nd 0.16566 0.83434 0.33107 1.00000
  Nd2 Nd 0.83434 0.16566 0.66893 1.00000
  S1 S 0.65995 0.34005 0.08826 1.00000
  S2 S 0.33004 0.66996 0.42540 1.00000
  S3 S 0.34005 0.65995 0.91174 1.00000
  S4 S 0.99751 0.00249 0.76755 1.00000
  S5 S 0.00249 0.99751 0.23245 1.00000
  S6 S 0.66996 0.33004 0.57460 1.00000
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