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NdTm3(ThS2)4

Alexandria ALEX

Alex-ID: agm004729971 · Space group: R-3m (#166)

Basic Information

Formula
NdTm3(ThS2)4
Alex-ID
agm004729971
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
354.48
ų
Cell a
7.7997
Å
Cell b
8.0968
Å
Cell c
7.7994
Å
α angle
118.80
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdTm3(ThS2)4
Nd
1.00 · 6.3%
Tm
3.00 · 18.8%
Th
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0205
eV/atom
Formation energy
-2.2201
eV/atom
Corrected total energy
-116.4172
eV
Raw total energy
-111.1096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0634
eV
DOS at Fermi level
5.2394
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

Tm4ThS5 TmTh3S4 NdTh3S4

Computed at

2023-02-05 15:44:44.160754

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: agm004729971).

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 agm004729971
data_agm004729971
_cell_length_a     7.79966
_cell_length_b     8.09677
_cell_length_c     7.79935
_cell_angle_alpha  118.79521
_cell_angle_beta   120.00132
_cell_angle_gamma  90.00000
_cell_volume       354.48346
_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 0.50000 0.00000 1.00000
  Tm1 Tm 0.50000 0.50000 0.00000 1.00000
  Tm2 Tm 0.50000 0.50000 0.50000 1.00000
  Tm3 Tm 0.00000 0.50000 0.50000 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.50000 0.00000 0.50000 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Th4 Th 0.00000 0.00000 0.50000 1.00000
  S1 S 0.24935 0.73421 0.98487 1.00000
  S2 S 0.24935 0.73423 0.49870 1.00000
  S3 S 0.25725 0.27175 0.51450 1.00000
  S4 S 0.73552 0.73421 0.98487 1.00000
  S5 S 0.26448 0.26579 0.01513 1.00000
  S6 S 0.74275 0.72825 0.48550 1.00000
  S7 S 0.75065 0.26577 0.50130 1.00000
  S8 S 0.75065 0.26579 0.01513 1.00000
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