K6ZrInAs4
Alexandria ALEXAlex-ID: agm022029331 · Space group: Pnma (#62)
Basic Information
Formula
K6ZrInAs4
Alex-ID
agm022029331
Elements
4
Sites
48
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,595.53
ų
Cell a
7.6100
Å
Cell b
10.5607
Å
Cell c
19.8531
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K6ZrInAs4
K
24.00 · 50.0%
Zr
4.00 · 8.3%
In
4.00 · 8.3%
As
16.00 · 33.3%
Energy & Stability
Energy above hull
0.0327
eV/atom
Formation energy
-0.5220
eV/atom
Corrected total energy
-171.1717
eV
Raw total energy
-171.1717
eV
Electronic Structure
Indirect band gap
0.0080
eV
Direct band gap
0.0080
eV
DOS at Fermi level
12.5709
Total magnetisation
3.5787
μB
Additional Information
Prototype ID
ABC4D6_23_spg62
Decomposition
K3InAs2 K5ZrAs3 K17In41 ZrAs
Computed at
2025-01-29 20:58:25
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: agm022029331).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm022029331
data_agm022029331
_cell_length_a 7.61001
_cell_length_b 10.56068
_cell_length_c 19.85312
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1595.53269
_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 0.24049 0.75000 0.83756 1.00000
K2 K 0.95404 0.96039 0.24264 1.00000
K3 K 0.74049 0.25000 0.66244 1.00000
K4 K 0.08716 0.75000 0.50109 1.00000
K5 K 0.25951 0.75000 0.33756 1.00000
K6 K 0.45404 0.46039 0.25736 1.00000
K7 K 0.18926 0.03992 0.07711 1.00000
K8 K 0.45404 0.03961 0.25736 1.00000
K9 K 0.75951 0.25000 0.16244 1.00000
K10 K 0.04596 0.03961 0.75736 1.00000
K11 K 0.54596 0.96039 0.74264 1.00000
K12 K 0.54596 0.53961 0.74264 1.00000
K13 K 0.81074 0.96008 0.92289 1.00000
K14 K 0.04596 0.46039 0.75736 1.00000
K15 K 0.58716 0.25000 0.99891 1.00000
K16 K 0.31074 0.46008 0.57711 1.00000
K17 K 0.31074 0.03992 0.57711 1.00000
K18 K 0.91284 0.25000 0.49891 1.00000
K19 K 0.81074 0.53992 0.92289 1.00000
K20 K 0.68926 0.96008 0.42289 1.00000
K21 K 0.68926 0.53992 0.42289 1.00000
K22 K 0.41284 0.75000 0.00109 1.00000
K23 K 0.18926 0.46008 0.07711 1.00000
K24 K 0.95404 0.53961 0.24264 1.00000
Zr1 Zr 0.57233 0.75000 0.16547 1.00000
Zr2 Zr 0.92767 0.75000 0.66547 1.00000
Zr3 Zr 0.07233 0.25000 0.33453 1.00000
Zr4 Zr 0.42767 0.25000 0.83453 1.00000
In1 In 0.56746 0.75000 0.57634 1.00000
In2 In 0.43254 0.25000 0.42366 1.00000
In3 In 0.06746 0.25000 0.92366 1.00000
In4 In 0.93254 0.75000 0.07634 1.00000
As1 As 0.20157 0.44886 0.40272 1.00000
As2 As 0.29843 0.44886 0.90272 1.00000
As3 As 0.20157 0.05114 0.40272 1.00000
As4 As 0.22530 0.75000 0.16300 1.00000
As5 As 0.83771 0.75000 0.79242 1.00000
As6 As 0.16229 0.25000 0.20758 1.00000
As7 As 0.70157 0.94886 0.09728 1.00000
As8 As 0.70157 0.55114 0.09728 1.00000
As9 As 0.79843 0.94886 0.59728 1.00000
As10 As 0.27470 0.75000 0.66300 1.00000
As11 As 0.33771 0.25000 0.70758 1.00000
As12 As 0.79843 0.55114 0.59728 1.00000
As13 As 0.72530 0.25000 0.33700 1.00000
As14 As 0.66229 0.75000 0.29242 1.00000
As15 As 0.77470 0.25000 0.83700 1.00000
As16 As 0.29843 0.05114 0.90272 1.00000
