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Nd6SnTe5

Alexandria ALEX

Alex-ID: agm003676216 · Space group: C2/m (#12)

Basic Information

Formula
Nd6SnTe5
Alex-ID
agm003676216
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
389.96
ų
Cell a
7.8424
Å
Cell b
7.8045
Å
Cell c
7.7975
Å
α angle
59.97
°
β angle
80.48
°
γ angle
70.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6SnTe5
Nd
6.00 · 50.0%
Sn
1.00 · 8.3%
Te
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-1.3500
eV/atom
Corrected total energy
-64.5451
eV
Raw total energy
-64.5451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0092
eV
DOS at Fermi level
6.6730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

Nd4SnTe3 NdTe

Computed at

2022-04-10 03:37:53.406237

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: agm003676216).

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 agm003676216
data_agm003676216
_cell_length_a     7.84237
_cell_length_b     7.80450
_cell_length_c     7.79746
_cell_angle_alpha  59.97015
_cell_angle_beta   80.47867
_cell_angle_gamma  70.69898
_cell_volume       389.96284
_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 0.75572 0.08090 0.32574 1.00000
  Nd2 Nd 0.24428 0.59336 0.32574 1.00000
  Nd3 Nd 0.24455 0.24338 0.00000 1.00000
  Nd4 Nd 0.75545 0.75662 1.00000 1.00000
  Nd5 Nd 0.75572 0.40664 0.67426 1.00000
  Nd6 Nd 0.24428 0.91910 0.67426 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.50000 0.16870 0.66260 1.00000
  Te2 Te 0.00000 0.33366 0.33269 1.00000
  Te3 Te 0.50000 0.50000 0.00000 1.00000
  Te4 Te 1.00000 0.66634 0.66731 1.00000
  Te5 Te 0.50000 0.83130 0.33740 1.00000
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