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K2ZrInSe5

Alexandria ALEX

Alex-ID: agm005157381 · Space group: Cmc2_1 (#36)

Basic Information

Formula
K2ZrInSe5
Alex-ID
agm005157381
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
559.23
ų
Cell a
3.9407
Å
Cell b
10.0652
Å
Cell c
14.3772
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2ZrInSe5
K
4.00 · 22.2%
Zr
2.00 · 11.1%
In
2.00 · 11.1%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1084
eV/atom
Formation energy
-0.9797
eV/atom
Corrected total energy
-79.5849
eV
Raw total energy
-79.5849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
12.3250
Total magnetisation
0.4372
μB

Additional Information

Prototype ID

ABC2D5_219_spg36

Decomposition

K2ZrSe3 K(ZrSe2)4 KInSe2 K4Zr3Se14

Computed at

2023-01-08 09:56:07.296756

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: agm005157381).

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 agm005157381
data_agm005157381
_cell_length_a     3.94074
_cell_length_b     10.06521
_cell_length_c     14.37715
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.28914
_cell_volume       559.22683
_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 0.86120 0.72240 0.81465 1.00000
  K2 K 0.12079 0.24158 0.68686 1.00000
  K3 K 0.13880 0.27760 0.31465 1.00000
  K4 K 0.87921 0.75842 0.18686 1.00000
  Zr1 Zr 0.78412 0.56824 0.51927 1.00000
  Zr2 Zr 0.21588 0.43176 0.01927 1.00000
  In1 In 0.56012 0.12023 0.93412 1.00000
  In2 In 0.43988 0.87977 0.43412 1.00000
  Se1 Se 0.34411 0.68822 0.00561 1.00000
  Se2 Se 0.69321 0.38643 0.88490 1.00000
  Se3 Se 0.49752 0.99505 0.78038 1.00000
  Se4 Se 0.29218 0.58436 0.64493 1.00000
  Se5 Se 0.93520 0.87041 0.55328 1.00000
  Se6 Se 0.65589 0.31178 0.50561 1.00000
  Se7 Se 0.30679 0.61357 0.38490 1.00000
  Se8 Se 0.50248 0.00495 0.28038 1.00000
  Se9 Se 0.70782 0.41564 0.14493 1.00000
  Se10 Se 0.06480 0.12959 0.05328 1.00000
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