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KZrIn

Alexandria ALEX

Alex-ID: agm003088331 · Space group: Cm (#8)

Basic Information

Formula
KZrIn
Alex-ID
agm003088331
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
227.51
ų
Cell a
5.0095
Å
Cell b
5.3238
Å
Cell c
9.2493
Å
α angle
106.64
°
β angle
75.12
°
γ angle
89.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZrIn
K
2.00 · 33.3%
Zr
2.00 · 33.3%
In
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5572
eV/atom
Formation energy
0.3540
eV/atom
Corrected total energy
-22.7162
eV
Raw total energy
-22.7162
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0662
eV
DOS at Fermi level
6.1297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_719_spg8

Decomposition

ZrIn K

Computed at

2023-03-26 01:54:30.420303

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: agm003088331).

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 agm003088331
data_agm003088331
_cell_length_a     5.00951
_cell_length_b     5.32378
_cell_length_c     9.24927
_cell_angle_alpha  106.64259
_cell_angle_beta   75.11507
_cell_angle_gamma  89.51217
_cell_volume       227.51056
_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 0.11733 0.29891 0.69003 1.00000
  K2 K 0.76904 0.64819 0.39098 1.00000
  Zr1 Zr 0.87760 0.97041 0.03856 1.00000
  Zr2 Zr 0.45812 0.90978 0.91109 1.00000
  In1 In 0.56083 0.46470 0.02256 1.00000
  In2 In 0.28598 0.07797 0.25173 1.00000
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