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Nd3Y3TmS8

Alexandria ALEX

Alex-ID: agm004686331 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd3Y3TmS8
Alex-ID
agm004686331
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.33
ų
Cell a
7.9167
Å
Cell b
7.9163
Å
Cell c
7.9998
Å
α angle
119.66
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Y3TmS8
Nd
3.00 · 20.0%
Y
3.00 · 20.0%
Tm
1.00 · 6.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.4071
eV/atom
Corrected total energy
-107.3033
eV
Raw total energy
-101.9957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0929
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Y2(TmS2)3 Nd4(TmS2)11 Y5S6 Nd4YS5

Computed at

2023-02-20 17:58:50.645985

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: agm004686331).

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 agm004686331
data_agm004686331
_cell_length_a     7.91666
_cell_length_b     7.91628
_cell_length_c     7.99981
_cell_angle_alpha  119.65705
_cell_angle_beta   89.99943
_cell_angle_gamma  120.00151
_cell_volume       356.33002
_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 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.00000 0.50000 0.00000 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.50000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.00000 0.50000 0.50000 1.00000
  Tm1 Tm 0.00000 0.00000 0.50000 1.00000
  S1 S 0.25459 0.50917 0.26376 1.00000
  S2 S 0.74541 0.49083 0.73624 1.00000
  S3 S 0.75648 0.51295 0.26526 1.00000
  S4 S 0.24352 0.48705 0.73474 1.00000
  S5 S 0.75648 0.00879 0.26527 1.00000
  S6 S 0.24352 0.99121 0.73473 1.00000
  S7 S 0.25230 0.00879 0.26527 1.00000
  S8 S 0.74770 0.99121 0.73473 1.00000
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