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K2ZrSnTe5

Alexandria ALEX

Alex-ID: agm005155499 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
K2ZrSnTe5
Alex-ID
agm005155499
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
690.59
ų
Cell a
4.3352
Å
Cell b
10.6878
Å
Cell c
15.2211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrSnTe5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
Sn
2.00 · 11.1%
Te
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0502
eV/atom
Formation energy
-0.7165
eV/atom
Corrected total energy
-73.8248
eV
Raw total energy
-73.8248
eV

Electronic Structure

Indirect band gap
0.3023
eV
Direct band gap
0.3049
eV
DOS at Fermi level
0.4459
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K3Zr(SnTe3)2 K(ZrTe2)4 K4Zr3Te17 K2ZrTe3

Computed at

2023-01-09 10:05:23.976839

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: agm005155499).

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 agm005155499
data_agm005155499
_cell_length_a     4.33521
_cell_length_b     10.68779
_cell_length_c     15.22106
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.70142
_cell_volume       690.59361
_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 0.87453 0.74906 0.82313 1.00000
  K2 K 0.12705 0.25410 0.68351 1.00000
  K3 K 0.12547 0.25094 0.32313 1.00000
  K4 K 0.87295 0.74590 0.18351 1.00000
  Zr1 Zr 0.78418 0.56836 0.53563 1.00000
  Zr2 Zr 0.21582 0.43164 0.03563 1.00000
  Sn1 Sn 0.56552 0.13104 0.91817 1.00000
  Sn2 Sn 0.43448 0.86896 0.41817 1.00000
  Te1 Te 0.34318 0.68636 0.00382 1.00000
  Te2 Te 0.69877 0.39754 0.89505 1.00000
  Te3 Te 0.50186 0.00373 0.76408 1.00000
  Te4 Te 0.30083 0.60166 0.65974 1.00000
  Te5 Te 0.93955 0.87909 0.54083 1.00000
  Te6 Te 0.65682 0.31364 0.50382 1.00000
  Te7 Te 0.30123 0.60246 0.39505 1.00000
  Te8 Te 0.49814 0.99627 0.26408 1.00000
  Te9 Te 0.69917 0.39834 0.15974 1.00000
  Te10 Te 0.06045 0.12091 0.04083 1.00000
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