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Nd4Te2SN2

Alexandria ALEX

Alex-ID: agm004563752 · Space group: C2/m (#12)

Basic Information

Formula
Nd4Te2SN2
Alex-ID
agm004563752
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
231.60
ų
Cell a
4.1220
Å
Cell b
7.5463
Å
Cell c
8.1089
Å
α angle
107.69
°
β angle
104.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Te2SN2
Nd
4.00 · 44.4%
Te
2.00 · 22.2%
S
1.00 · 11.1%
N
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0064
eV/atom
Formation energy
-1.7621
eV/atom
Corrected total energy
-61.2640
eV
Raw total energy
-60.6005
eV

Electronic Structure

Indirect band gap
0.2864
eV
Direct band gap
0.2864
eV
DOS at Fermi level
0.1262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

Nd4S3N2 Nd4Te3N2

Computed at

2022-06-19 17:56:40.932510

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: agm004563752).

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 agm004563752
data_agm004563752
_cell_length_a     4.12199
_cell_length_b     7.54635
_cell_length_c     8.10887
_cell_angle_alpha  107.69134
_cell_angle_beta   104.72413
_cell_angle_gamma  90.00000
_cell_volume       231.59590
_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 0.20985 0.15296 0.41971 1.00000
  Nd2 Nd 0.79015 0.84704 0.58029 1.00000
  Nd3 Nd 0.53916 0.76898 0.07832 1.00000
  Nd4 Nd 0.46084 0.23102 0.92168 1.00000
  Te1 Te 0.13057 0.53569 0.26114 1.00000
  Te2 Te 0.86943 0.46431 0.73886 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  N1 N 0.67350 0.98393 0.34701 1.00000
  N2 N 0.32650 0.01607 0.65299 1.00000
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