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Nd3Te3S

Alexandria ALEX

Alex-ID: agm003544827 · Space group: C2/m (#12)

Basic Information

Formula
Nd3Te3S
Alex-ID
agm003544827
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
465.33
ų
Cell a
7.8830
Å
Cell b
7.8830
Å
Cell c
8.0201
Å
α angle
92.16
°
β angle
92.16
°
γ angle
110.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Te3S
Nd
6.00 · 42.9%
Te
6.00 · 42.9%
S
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1833
eV/atom
Formation energy
-1.5345
eV/atom
Corrected total energy
-77.2224
eV
Raw total energy
-75.8955
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0444
eV
DOS at Fermi level
6.9321
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C3_304_spg12

Decomposition

Nd2Te3 Nd2TeS2 Nd2TeS

Computed at

2022-04-04 10:35:15.324597

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: agm003544827).

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 agm003544827
data_agm003544827
_cell_length_a     7.88302
_cell_length_b     7.88302
_cell_length_c     8.02009
_cell_angle_alpha  92.15907
_cell_angle_beta   92.15907
_cell_angle_gamma  110.65353
_cell_volume       465.33022
_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 0.93561 0.93561 0.20080 1.00000
  Nd2 Nd 0.81551 0.51267 0.69844 1.00000
  Nd3 Nd 0.51267 0.81551 0.69844 1.00000
  Nd4 Nd 0.18449 0.48733 0.30156 1.00000
  Nd5 Nd 0.48733 0.18449 0.30156 1.00000
  Nd6 Nd 0.06439 0.06439 0.79920 1.00000
  Te1 Te 0.62975 0.62975 0.35939 1.00000
  Te2 Te 0.16089 0.83911 0.50000 1.00000
  Te3 Te 0.83911 0.16089 0.50000 1.00000
  Te4 Te 0.23209 0.76791 0.00000 1.00000
  Te5 Te 0.76791 0.23209 0.00000 1.00000
  Te6 Te 0.37025 0.37025 0.64061 1.00000
  S1 S 0.76754 0.76754 0.90362 1.00000
  S2 S 0.23246 0.23246 0.09638 1.00000
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