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Nd3SiTe2

Alexandria ALEX

Alex-ID: agm020272583 · Space group: C2/m (#12)

Basic Information

Formula
Nd3SiTe2
Alex-ID
agm020272583
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
371.60
ų
Cell a
7.6503
Å
Cell b
7.6503
Å
Cell c
7.7611
Å
α angle
80.55
°
β angle
99.45
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3SiTe2
Nd
6.00 · 50.0%
Si
2.00 · 16.7%
Te
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-1.2708
eV/atom
Corrected total energy
-67.2960
eV
Raw total energy
-67.2960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
3.1296
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1716_spg2

Decomposition

Nd3SiTe2

Computed at

2025-02-28 19:51:35

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: agm020272583).

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 agm020272583
data_agm020272583
_cell_length_a     7.65029
_cell_length_b     7.65029
_cell_length_c     7.76108
_cell_angle_alpha  80.55318
_cell_angle_beta   99.44682
_cell_angle_gamma  60.00430
_cell_volume       371.59727
_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 0.72260 0.27740 0.72449 1.00000
  Nd2 Nd 0.27740 0.72260 0.27551 1.00000
  Nd3 Nd 0.07639 0.57162 0.72853 1.00000
  Nd4 Nd 0.42838 0.92361 0.72853 1.00000
  Nd5 Nd 0.57162 0.07639 0.27147 1.00000
  Nd6 Nd 0.92361 0.42838 0.27147 1.00000
  Si1 Si 0.66773 0.66773 0.50000 1.00000
  Si2 Si 0.33227 0.33227 0.50000 1.00000
  Te1 Te 0.50000 0.50000 0.00000 1.00000
  Te2 Te 0.00000 0.00000 0.50000 1.00000
  Te3 Te 0.83946 0.83946 0.00000 1.00000
  Te4 Te 0.16054 0.16054 0.00000 1.00000
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