K3DyGe3(HO5)2
Alexandria ALEXAlex-ID: agm006296558 · Space group: Pnma (#62)
Basic Information
Formula
K3DyGe3(HO5)2
Alex-ID
agm006296558
Elements
5
Sites
76
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,174.74
ų
Cell a
6.1056
Å
Cell b
13.7880
Å
Cell c
13.9545
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3DyGe3(HO5)2
K
12.00 · 15.8%
Dy
4.00 · 5.3%
Ge
12.00 · 15.8%
H
8.00 · 10.5%
O
40.00 · 52.6%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3326
eV/atom
Corrected total energy
-488.5710
eV
Raw total energy
-460.4794
eV
Electronic Structure
Indirect band gap
3.6400
eV
Direct band gap
3.6595
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB2C3D3E10_0_spg62
Decomposition
K3DyGe3(HO5)2
Computed at
2024-10-27 03:27:19.697684
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: agm006296558).
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 agm006296558
data_agm006296558
_cell_length_a 6.10557
_cell_length_b 13.78797
_cell_length_c 13.95453
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1174.73961
_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 0.92034 0.13489 0.25000 1.00000
K2 K 0.59287 0.13530 0.01501 1.00000
K3 K 0.59287 0.13530 0.48499 1.00000
K4 K 0.09287 0.36470 0.98499 1.00000
K5 K 0.09287 0.36470 0.51501 1.00000
K6 K 0.42034 0.36511 0.75000 1.00000
K7 K 0.57966 0.63489 0.25000 1.00000
K8 K 0.90713 0.63530 0.01501 1.00000
K9 K 0.90713 0.63530 0.48499 1.00000
K10 K 0.40713 0.86470 0.51501 1.00000
K11 K 0.40713 0.86470 0.98499 1.00000
K12 K 0.07966 0.86511 0.75000 1.00000
Dy1 Dy 0.59489 0.03833 0.75000 1.00000
Dy2 Dy 0.09489 0.46167 0.25000 1.00000
Dy3 Dy 0.90511 0.53833 0.75000 1.00000
Dy4 Dy 0.40511 0.96167 0.25000 1.00000
Ge1 Ge 0.09811 0.09744 0.60223 1.00000
Ge2 Ge 0.09811 0.09744 0.89777 1.00000
Ge3 Ge 0.41376 0.24674 0.25000 1.00000
Ge4 Ge 0.91376 0.25326 0.75000 1.00000
Ge5 Ge 0.59811 0.40256 0.10223 1.00000
Ge6 Ge 0.59811 0.40256 0.39777 1.00000
Ge7 Ge 0.40189 0.59744 0.60223 1.00000
Ge8 Ge 0.40189 0.59744 0.89777 1.00000
Ge9 Ge 0.08624 0.74674 0.25000 1.00000
Ge10 Ge 0.58624 0.75326 0.75000 1.00000
Ge11 Ge 0.90189 0.90256 0.10223 1.00000
Ge12 Ge 0.90189 0.90256 0.39777 1.00000
H1 H 0.11618 0.06936 0.06541 1.00000
H2 H 0.11618 0.06936 0.43459 1.00000
H3 H 0.61618 0.43064 0.56541 1.00000
H4 H 0.61618 0.43064 0.93459 1.00000
H5 H 0.38382 0.56936 0.43459 1.00000
H6 H 0.38382 0.56936 0.06541 1.00000
H7 H 0.88382 0.93064 0.56541 1.00000
H8 H 0.88382 0.93064 0.93459 1.00000
O1 O 0.86647 0.02832 0.63267 1.00000
O2 O 0.86647 0.02832 0.86733 1.00000
O3 O 0.34513 0.04008 0.62915 1.00000
O4 O 0.34513 0.04008 0.87085 1.00000
O5 O 0.41858 0.12153 0.25000 1.00000
O6 O 0.09225 0.12929 0.02416 1.00000
O7 O 0.09225 0.12929 0.47584 1.00000
O8 O 0.65870 0.19871 0.75000 1.00000
O9 O 0.08329 0.21919 0.64832 1.00000
O10 O 0.08329 0.21919 0.85168 1.00000
O11 O 0.58329 0.28081 0.14832 1.00000
O12 O 0.58329 0.28081 0.35168 1.00000
O13 O 0.15870 0.30129 0.25000 1.00000
O14 O 0.59225 0.37071 0.97584 1.00000
O15 O 0.59225 0.37071 0.52416 1.00000
O16 O 0.91858 0.37847 0.75000 1.00000
O17 O 0.84513 0.45992 0.12915 1.00000
O18 O 0.84513 0.45992 0.37085 1.00000
O19 O 0.36647 0.47168 0.13267 1.00000
O20 O 0.36647 0.47168 0.36733 1.00000
O21 O 0.63353 0.52832 0.63267 1.00000
O22 O 0.63353 0.52832 0.86733 1.00000
O23 O 0.15487 0.54008 0.62915 1.00000
O24 O 0.15487 0.54008 0.87085 1.00000
O25 O 0.08142 0.62153 0.25000 1.00000
O26 O 0.40775 0.62929 0.47584 1.00000
O27 O 0.40775 0.62929 0.02416 1.00000
O28 O 0.84130 0.69871 0.75000 1.00000
O29 O 0.41671 0.71919 0.64832 1.00000
O30 O 0.41671 0.71919 0.85168 1.00000
O31 O 0.91671 0.78081 0.14832 1.00000
O32 O 0.91671 0.78081 0.35168 1.00000
O33 O 0.34130 0.80129 0.25000 1.00000
O34 O 0.90775 0.87071 0.52416 1.00000
O35 O 0.90775 0.87071 0.97584 1.00000
O36 O 0.58142 0.87847 0.75000 1.00000
O37 O 0.65487 0.95992 0.12915 1.00000
O38 O 0.65487 0.95992 0.37085 1.00000
O39 O 0.13353 0.97168 0.13267 1.00000
O40 O 0.13353 0.97168 0.36733 1.00000
