K4Ru2Cl10O
Alexandria ALEXAlex-ID: agm020024917 · Space group: Pbca (#61)
Basic Information
Formula
K4Ru2Cl10O
Alex-ID
agm020024917
Elements
4
Sites
68
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,899.58
ų
Cell a
12.0090
Å
Cell b
12.0239
Å
Cell c
13.1554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K4Ru2Cl10O
K
16.00 · 23.5%
Ru
8.00 · 11.8%
Cl
40.00 · 58.8%
O
4.00 · 5.9%
Energy & Stability
Energy above hull
0.0171
eV/atom
Formation energy
-1.6714
eV/atom
Corrected total energy
-275.4838
eV
Raw total energy
-272.6747
eV
Electronic Structure
Indirect band gap
0.6310
eV
Direct band gap
0.6310
eV
DOS at Fermi level
-4.0961
Total magnetisation
-0.0002
μB
Additional Information
Prototype ID
AB2C4D10_16_spg61
Decomposition
K4Ru2Cl10O
Computed at
2025-02-11 03:49:53.356673
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: agm020024917).
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 agm020024917
data_agm020024917
_cell_length_a 12.00905
_cell_length_b 12.02391
_cell_length_c 13.15536
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1899.57790
_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 0.73107 0.60714 0.37691 1.00000
K2 K 0.52758 0.75261 0.66257 1.00000
K3 K 0.76893 0.60714 0.87691 1.00000
K4 K 0.97242 0.25261 0.33743 1.00000
K5 K 0.23107 0.89286 0.37691 1.00000
K6 K 0.97242 0.75261 0.16257 1.00000
K7 K 0.26893 0.39286 0.62309 1.00000
K8 K 0.76893 0.10714 0.62309 1.00000
K9 K 0.26893 0.89286 0.87691 1.00000
K10 K 0.73107 0.10714 0.12309 1.00000
K11 K 0.52758 0.25261 0.83743 1.00000
K12 K 0.47242 0.74739 0.16257 1.00000
K13 K 0.47242 0.24739 0.33743 1.00000
K14 K 0.23107 0.39286 0.12309 1.00000
K15 K 0.02758 0.74739 0.66257 1.00000
K16 K 0.02758 0.24739 0.83743 1.00000
Ru1 Ru 0.58489 0.93450 0.40427 1.00000
Ru2 Ru 0.08489 0.56550 0.40427 1.00000
Ru3 Ru 0.41511 0.06550 0.59573 1.00000
Ru4 Ru 0.41511 0.56550 0.90427 1.00000
Ru5 Ru 0.08489 0.06550 0.09573 1.00000
Ru6 Ru 0.91511 0.93450 0.90427 1.00000
Ru7 Ru 0.58489 0.43450 0.09573 1.00000
Ru8 Ru 0.91511 0.43450 0.59573 1.00000
Cl1 Cl 0.03827 0.49030 0.73129 1.00000
Cl2 Cl 0.48819 0.75963 0.41490 1.00000
Cl3 Cl 0.21802 0.13307 0.97743 1.00000
Cl4 Cl 0.48819 0.25963 0.08510 1.00000
Cl5 Cl 0.71802 0.36693 0.97743 1.00000
Cl6 Cl 0.51181 0.24037 0.58510 1.00000
Cl7 Cl 0.69366 0.59945 0.11984 1.00000
Cl8 Cl 0.28198 0.63307 0.02257 1.00000
Cl9 Cl 0.80609 0.85279 0.77531 1.00000
Cl10 Cl 0.30634 0.40055 0.88016 1.00000
Cl11 Cl 0.80609 0.35279 0.72469 1.00000
Cl12 Cl 0.69391 0.85279 0.27531 1.00000
Cl13 Cl 0.98819 0.24037 0.08510 1.00000
Cl14 Cl 0.19391 0.64721 0.27531 1.00000
Cl15 Cl 0.71802 0.86693 0.52257 1.00000
Cl16 Cl 0.96173 0.50970 0.26871 1.00000
Cl17 Cl 0.80634 0.59945 0.61984 1.00000
Cl18 Cl 0.19391 0.14721 0.22469 1.00000
Cl19 Cl 0.69366 0.09945 0.38016 1.00000
Cl20 Cl 0.19366 0.90055 0.11984 1.00000
Cl21 Cl 0.30609 0.14721 0.72469 1.00000
Cl22 Cl 0.03827 0.99030 0.76871 1.00000
Cl23 Cl 0.51181 0.74037 0.91490 1.00000
Cl24 Cl 0.01181 0.25963 0.58510 1.00000
Cl25 Cl 0.53827 0.00970 0.73129 1.00000
Cl26 Cl 0.21802 0.63307 0.52257 1.00000
Cl27 Cl 0.96173 0.00970 0.23129 1.00000
Cl28 Cl 0.69391 0.35279 0.22469 1.00000
Cl29 Cl 0.78198 0.36693 0.47743 1.00000
Cl30 Cl 0.28198 0.13307 0.47743 1.00000
Cl31 Cl 0.19366 0.40055 0.38016 1.00000
Cl32 Cl 0.78198 0.86693 0.02257 1.00000
Cl33 Cl 0.98819 0.74037 0.41490 1.00000
Cl34 Cl 0.53827 0.50970 0.76871 1.00000
Cl35 Cl 0.46173 0.49030 0.23129 1.00000
Cl36 Cl 0.80634 0.09945 0.88016 1.00000
Cl37 Cl 0.30609 0.64721 0.77531 1.00000
Cl38 Cl 0.46173 0.99030 0.26871 1.00000
Cl39 Cl 0.01181 0.75963 0.91490 1.00000
Cl40 Cl 0.30634 0.90055 0.61984 1.00000
O1 O 0.50000 0.50000 0.00000 1.00000
O2 O 0.50000 0.00000 0.50000 1.00000
O3 O 0.00000 0.00000 0.00000 1.00000
O4 O 0.00000 0.50000 0.50000 1.00000
