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Nd2TmS6

Alexandria ALEX

Alex-ID: agm097908375 · Space group: P1 (#1)

Basic Information

Formula
Nd2TmS6
Alex-ID
agm097908375
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
231.93
ų
Cell a
5.0868
Å
Cell b
5.3384
Å
Cell c
8.6540
Å
α angle
88.74
°
β angle
85.19
°
γ angle
97.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2TmS6
Nd
2.00 · 22.2%
Tm
1.00 · 11.1%
S
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1999
eV/atom
Formation energy
-1.9761
eV/atom
Corrected total energy
-56.5662
eV
Raw total energy
-52.5855
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.4250
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4039_spg12

Decomposition

NdS18 NdS2 Tm2S3

Computed at

2025-04-07 06:50:08

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: agm097908375).

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 agm097908375
data_agm097908375
_cell_length_a     5.08683
_cell_length_b     5.33838
_cell_length_c     8.65400
_cell_angle_alpha  88.73759
_cell_angle_beta   85.19469
_cell_angle_gamma  97.71189
_cell_volume       231.92741
_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
  Nd1 Nd 0.92504 0.96889 0.00875 1.00000
  Nd2 Nd 0.40048 0.88696 0.59810 1.00000
  Tm1 Tm 0.47969 0.41148 0.22969 1.00000
  S1 S 0.50848 0.62588 0.88249 1.00000
  S2 S 0.29442 0.37040 0.51413 1.00000
  S3 S 0.01140 0.47068 0.11908 1.00000
  S4 S 0.84168 0.70925 0.72119 1.00000
  S5 S 0.56968 0.91666 0.27903 1.00000
  S6 S 0.46912 0.13979 0.89755 1.00000
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