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K2NdTe9

Alexandria ALEX

Alex-ID: agm101508554 · Space group: P1 (#1)

Basic Information

Formula
K2NdTe9
Alex-ID
agm101508554
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
444.34
ų
Cell a
4.6600
Å
Cell b
10.2020
Å
Cell c
9.7309
Å
α angle
76.63
°
β angle
90.54
°
γ angle
81.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NdTe9
K
2.00 · 16.7%
Nd
1.00 · 8.3%
Te
9.00 · 75.0%

Energy & Stability

Energy above hull
0.0891
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-41.8602
eV
Raw total energy
-41.8602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4319
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_102_spg65

Decomposition

NdTe3 K2Te5 Te

Computed at

2025-05-19 20:03:54

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: agm101508554).

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 agm101508554
data_agm101508554
_cell_length_a     4.66002
_cell_length_b     10.20200
_cell_length_c     9.73089
_cell_angle_alpha  76.63265
_cell_angle_beta   90.54466
_cell_angle_gamma  81.23116
_cell_volume       444.34425
_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
  K1 K 0.87679 0.31775 0.36933 1.00000
  K2 K 0.74422 0.66286 0.67960 1.00000
  Nd1 Nd 0.91620 0.09818 0.95078 1.00000
  Te1 Te 0.41505 0.17540 0.15572 1.00000
  Te2 Te 0.07924 0.49411 0.03663 1.00000
  Te3 Te 0.31236 0.49437 0.51569 1.00000
  Te4 Te 0.37359 0.64155 0.17835 1.00000
  Te5 Te 0.48102 0.87172 0.91888 1.00000
  Te6 Te 0.76154 0.89876 0.25491 1.00000
  Te7 Te 0.34511 0.32237 0.79818 1.00000
  Te8 Te 0.06095 0.94922 0.48665 1.00000
  Te9 Te 0.63394 0.07370 0.65527 1.00000
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