K5Y(CO3)4
Alexandria ALEXAlex-ID: agm021129361 · Space group: P2_1/c (#14)
Basic Information
Formula
K5Y(CO3)4
Alex-ID
agm021129361
Elements
4
Sites
88
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,414.14
ų
Cell a
10.9749
Å
Cell b
9.4135
Å
Cell c
13.6924
Å
α angle
88.54
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5Y(CO3)4
K
20.00 · 22.7%
Y
4.00 · 4.5%
C
16.00 · 18.2%
O
48.00 · 54.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-2.3368
eV/atom
Corrected total energy
-639.1138
eV
Raw total energy
-605.4039
eV
Electronic Structure
Indirect band gap
3.8686
eV
Direct band gap
3.8686
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1779
μB
Additional Information
Prototype ID
AB4C5D12_9_spg14
Decomposition
K5Y(CO3)4
Computed at
2024-10-12 22:59:48.774959
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: agm021129361).
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 agm021129361
data_agm021129361
_cell_length_a 10.97485
_cell_length_b 9.41355
_cell_length_c 13.69241
_cell_angle_alpha 88.54461
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1414.13822
_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 0.39972 0.05479 0.59985 1.00000
K2 K 0.62600 0.28817 0.28188 1.00000
K3 K 0.16163 0.53290 0.88921 1.00000
K4 K 0.08076 0.90655 0.09896 1.00000
K5 K 0.13869 0.90480 0.39930 1.00000
K6 K 0.87400 0.78817 0.28188 1.00000
K7 K 0.91924 0.09345 0.90104 1.00000
K8 K 0.12600 0.21183 0.71812 1.00000
K9 K 0.36131 0.40480 0.39930 1.00000
K10 K 0.33837 0.03290 0.88921 1.00000
K11 K 0.89972 0.44521 0.40015 1.00000
K12 K 0.86131 0.09520 0.60070 1.00000
K13 K 0.41924 0.40655 0.09896 1.00000
K14 K 0.58076 0.59345 0.90104 1.00000
K15 K 0.10028 0.55479 0.59985 1.00000
K16 K 0.83837 0.46710 0.11079 1.00000
K17 K 0.37400 0.71183 0.71812 1.00000
K18 K 0.66163 0.96710 0.11079 1.00000
K19 K 0.60028 0.94521 0.40015 1.00000
K20 K 0.63869 0.59520 0.60070 1.00000
Y1 Y 0.61971 0.24269 0.77479 1.00000
Y2 Y 0.38029 0.75731 0.22521 1.00000
Y3 Y 0.88029 0.74269 0.77479 1.00000
Y4 Y 0.11971 0.25731 0.22521 1.00000
C1 C 0.12590 0.24967 0.01677 1.00000
C2 C 0.62590 0.25033 0.98323 1.00000
C3 C 0.38818 0.37241 0.73946 1.00000
C4 C 0.62006 0.26482 0.52114 1.00000
C5 C 0.15185 0.59010 0.23257 1.00000
C6 C 0.84815 0.40990 0.76743 1.00000
C7 C 0.87410 0.75033 0.98323 1.00000
C8 C 0.37410 0.74967 0.01677 1.00000
C9 C 0.34815 0.09010 0.23257 1.00000
C10 C 0.61182 0.62759 0.26054 1.00000
C11 C 0.87994 0.76482 0.52114 1.00000
C12 C 0.65185 0.90990 0.76743 1.00000
C13 C 0.88818 0.12759 0.26054 1.00000
C14 C 0.12006 0.23518 0.47886 1.00000
C15 C 0.11182 0.87241 0.73946 1.00000
C16 C 0.37994 0.73518 0.47886 1.00000
O1 O 0.19201 0.13726 0.51152 1.00000
O2 O 0.13206 0.28423 0.38756 1.00000
O3 O 0.36794 0.78423 0.38756 1.00000
O4 O 0.14178 0.72635 0.24080 1.00000
O5 O 0.23798 0.03730 0.22902 1.00000
O6 O 0.26202 0.53730 0.22902 1.00000
O7 O 0.00909 0.94388 0.73595 1.00000
O8 O 0.69226 0.15953 0.93554 1.00000
O9 O 0.64178 0.77365 0.75920 1.00000
O10 O 0.03633 0.29028 0.53301 1.00000
O11 O 0.46367 0.79028 0.53301 1.00000
O12 O 0.50909 0.55612 0.26405 1.00000
O13 O 0.05816 0.50628 0.22791 1.00000
O14 O 0.85792 0.77353 0.07409 1.00000
O15 O 0.64208 0.27353 0.07409 1.00000
O16 O 0.19226 0.34047 0.06446 1.00000
O17 O 0.30774 0.84047 0.06446 1.00000
O18 O 0.85822 0.27365 0.75920 1.00000
O19 O 0.60097 0.76595 0.24921 1.00000
O20 O 0.96367 0.70972 0.46699 1.00000
O21 O 0.04093 0.18392 0.06865 1.00000
O22 O 0.49091 0.44388 0.73595 1.00000
O23 O 0.44184 0.00628 0.22791 1.00000
O24 O 0.80774 0.65953 0.93554 1.00000
O25 O 0.28452 0.43422 0.73283 1.00000
O26 O 0.78452 0.06578 0.26717 1.00000
O27 O 0.95907 0.81608 0.93135 1.00000
O28 O 0.30799 0.63726 0.51152 1.00000
O29 O 0.53633 0.20972 0.46699 1.00000
O30 O 0.86794 0.71577 0.61244 1.00000
O31 O 0.14208 0.22647 0.92591 1.00000
O32 O 0.10097 0.73405 0.75079 1.00000
O33 O 0.21548 0.93422 0.73283 1.00000
O34 O 0.94184 0.49372 0.77209 1.00000
O35 O 0.35822 0.22635 0.24080 1.00000
O36 O 0.80799 0.86274 0.48848 1.00000
O37 O 0.99091 0.05612 0.26405 1.00000
O38 O 0.35792 0.72647 0.92591 1.00000
O39 O 0.63206 0.21577 0.61244 1.00000
O40 O 0.39903 0.23405 0.75079 1.00000
O41 O 0.71548 0.56578 0.26717 1.00000
O42 O 0.54093 0.31608 0.93135 1.00000
O43 O 0.55816 0.99372 0.77209 1.00000
O44 O 0.76202 0.96270 0.77098 1.00000
O45 O 0.45907 0.68392 0.06865 1.00000
O46 O 0.69201 0.36274 0.48848 1.00000
O47 O 0.73798 0.46270 0.77098 1.00000
O48 O 0.89903 0.26595 0.24921 1.00000
