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K4NdSm3Te8

Alexandria ALEX

Alex-ID: agm004733902 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K4NdSm3Te8
Alex-ID
agm004733902
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
600.97
ų
Cell a
9.1670
Å
Cell b
9.8110
Å
Cell c
9.1681
Å
α angle
117.89
°
β angle
120.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4NdSm3Te8
K
4.00 · 25.0%
Nd
1.00 · 6.3%
Sm
3.00 · 18.8%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4114
eV/atom
Corrected total energy
-71.0670
eV
Raw total energy
-71.0670
eV

Electronic Structure

Indirect band gap
1.2505
eV
Direct band gap
1.2505
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

K4NdSm3Te8

Computed at

2023-02-04 12:38:50.485201

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: agm004733902).

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 agm004733902
data_agm004733902
_cell_length_a     9.16697
_cell_length_b     9.81099
_cell_length_c     9.16810
_cell_angle_alpha  117.89208
_cell_angle_beta   119.99591
_cell_angle_gamma  90.00000
_cell_volume       600.97219
_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 0.50000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.00000 0.50000 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  K4 K 0.00000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.50000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  Sm3 Sm 0.00000 0.50000 0.50000 1.00000
  Te1 Te 0.23914 0.71336 0.97455 1.00000
  Te2 Te 0.23913 0.71334 0.47827 1.00000
  Te3 Te 0.26252 0.28789 0.52504 1.00000
  Te4 Te 0.73542 0.71336 0.97455 1.00000
  Te5 Te 0.26458 0.28664 0.02545 1.00000
  Te6 Te 0.73748 0.71211 0.47496 1.00000
  Te7 Te 0.76087 0.28666 0.52173 1.00000
  Te8 Te 0.76086 0.28664 0.02545 1.00000
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