KZnGa(AsO4)2
Alexandria ALEXAlex-ID: agm010917005 · Space group: Cc (#9)
Basic Information
Formula
KZnGa(AsO4)2
Alex-ID
agm010917005
Elements
5
Sites
52
Space group
Cc (#9)
Crystal system
monoclinic
Volume
878.06
ų
Cell a
9.8957
Å
Cell b
9.8957
Å
Cell c
9.1057
Å
α angle
82.90
°
β angle
82.90
°
γ angle
89.17
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KZnGa(AsO4)2
K
4.00 · 7.7%
Zn
4.00 · 7.7%
Ga
4.00 · 7.7%
As
8.00 · 15.4%
O
32.00 · 61.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.9584
eV/atom
Corrected total energy
-319.3352
eV
Raw total energy
-296.8620
eV
Electronic Structure
Indirect band gap
2.5694
eV
Direct band gap
2.5920
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E8_18_spg9
Decomposition
KZnGa(AsO4)2
Computed at
2024-08-24 23:48:02.568912
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: agm010917005).
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 agm010917005
data_agm010917005
_cell_length_a 9.89572
_cell_length_b 9.89572
_cell_length_c 9.10573
_cell_angle_alpha 82.89967
_cell_angle_beta 82.89967
_cell_angle_gamma 89.17295
_cell_volume 878.05783
_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 0.54736 0.07793 0.21329 1.00000
K2 K 0.94302 0.41568 0.29155 1.00000
K3 K 0.07793 0.54736 0.71329 1.00000
K4 K 0.41568 0.94302 0.79155 1.00000
Zn1 Zn 0.19364 0.06822 0.12277 1.00000
Zn2 Zn 0.45814 0.70522 0.45654 1.00000
Zn3 Zn 0.06822 0.19364 0.62277 1.00000
Zn4 Zn 0.70522 0.45814 0.95654 1.00000
Ga1 Ga 0.29867 0.55551 0.03747 1.00000
Ga2 Ga 0.93442 0.80375 0.38686 1.00000
Ga3 Ga 0.55551 0.29867 0.53747 1.00000
Ga4 Ga 0.80375 0.93442 0.88686 1.00000
As1 As 0.06005 0.78763 0.02681 1.00000
As2 As 0.57215 0.72422 0.08853 1.00000
As3 As 0.29347 0.42088 0.40716 1.00000
As4 As 0.21589 0.93571 0.48262 1.00000
As5 As 0.78763 0.06005 0.52681 1.00000
As6 As 0.72422 0.57215 0.58853 1.00000
As7 As 0.42088 0.29347 0.90716 1.00000
As8 As 0.93571 0.21589 0.98262 1.00000
O1 O 0.35735 0.14196 0.99520 1.00000
O2 O 0.02316 0.16210 0.12967 1.00000
O3 O 0.18525 0.90364 0.01828 1.00000
O4 O 0.43462 0.68493 0.99676 1.00000
O5 O 0.85312 0.35554 0.04114 1.00000
O6 O 0.68505 0.59453 0.09823 1.00000
O7 O 0.25494 0.46702 0.22728 1.00000
O8 O 0.25851 0.03721 0.31764 1.00000
O9 O 0.95453 0.76078 0.19217 1.00000
O10 O 0.51892 0.78397 0.25283 1.00000
O11 O 0.42914 0.30681 0.39968 1.00000
O12 O 0.14196 0.35735 0.49520 1.00000
O13 O 0.63379 0.13294 0.48717 1.00000
O14 O 0.33345 0.55096 0.49908 1.00000
O15 O 0.09554 0.81139 0.46780 1.00000
O16 O 0.81994 0.95380 0.38875 1.00000
O17 O 0.16210 0.02316 0.62967 1.00000
O18 O 0.90364 0.18525 0.51828 1.00000
O19 O 0.68493 0.43462 0.49676 1.00000
O20 O 0.35554 0.85312 0.54114 1.00000
O21 O 0.87031 0.63329 0.47479 1.00000
O22 O 0.59453 0.68505 0.59823 1.00000
O23 O 0.46702 0.25494 0.72728 1.00000
O24 O 0.03721 0.25851 0.81764 1.00000
O25 O 0.76078 0.95453 0.69217 1.00000
O26 O 0.78397 0.51892 0.75283 1.00000
O27 O 0.30681 0.42914 0.89968 1.00000
O28 O 0.13294 0.63379 0.98717 1.00000
O29 O 0.55096 0.33345 0.99908 1.00000
O30 O 0.81139 0.09554 0.96780 1.00000
O31 O 0.95380 0.81994 0.88875 1.00000
O32 O 0.63329 0.87031 0.97479 1.00000
