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Nd6Cd(SiSe7)2

Alexandria ALEX

Alex-ID: agm020276429 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Nd6Cd(SiSe7)2
Alex-ID
agm020276429
Elements
4
Sites
23
Space group
P3 (#143)
Crystal system
trigonal
Volume
599.18
ų
Cell a
10.7054
Å
Cell b
10.7054
Å
Cell c
6.0371
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd6Cd(SiSe7)2
Nd
6.00 · 26.1%
Cd
1.00 · 4.3%
Si
2.00 · 8.7%
Se
14.00 · 60.9%

Energy & Stability

Energy above hull
0.0040
eV/atom
Formation energy
-1.4112
eV/atom
Corrected total energy
-121.7288
eV
Raw total energy
-121.7288
eV

Electronic Structure

Indirect band gap
1.5391
eV
Direct band gap
1.6409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D14_0_spg143

Decomposition

CdSe Nd4(SiSe4)3 Nd2Se3

Computed at

2025-01-29 08:42:35

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: agm020276429).

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 agm020276429
data_agm020276429
_cell_length_a     10.70537
_cell_length_b     10.70537
_cell_length_c     6.03708
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       599.18458
_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 0.54004 0.56352 0.25297 1.00000
  Nd2 Nd 0.02349 0.45996 0.25297 1.00000
  Nd3 Nd 0.43648 0.97651 0.25297 1.00000
  Nd4 Nd 0.79338 0.10277 0.75425 1.00000
  Nd5 Nd 0.30940 0.20662 0.75425 1.00000
  Nd6 Nd 0.89723 0.69060 0.75425 1.00000
  Cd1 Cd 0.66667 0.33333 0.49227 1.00000
  Si1 Si 0.33333 0.66667 0.83884 1.00000
  Si2 Si 0.00000 0.00000 0.34464 1.00000
  Se1 Se 0.33333 0.66667 0.46367 1.00000
  Se2 Se 0.00000 0.00000 0.96892 1.00000
  Se3 Se 0.40859 0.24309 0.24104 1.00000
  Se4 Se 0.83450 0.59141 0.24104 1.00000
  Se5 Se 0.75691 0.16550 0.24104 1.00000
  Se6 Se 0.92494 0.42573 0.73152 1.00000
  Se7 Se 0.50079 0.07506 0.73152 1.00000
  Se8 Se 0.57427 0.49921 0.73152 1.00000
  Se9 Se 0.18753 0.74674 0.99023 1.00000
  Se10 Se 0.55921 0.81247 0.99023 1.00000
  Se11 Se 0.25326 0.44079 0.99023 1.00000
  Se12 Se 0.14615 0.92003 0.49431 1.00000
  Se13 Se 0.77388 0.85385 0.49431 1.00000
  Se14 Se 0.07997 0.22612 0.49431 1.00000
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