K3TbC2(O3F)2
Alexandria ALEXAlex-ID: agm010733867 · Space group: P2_1/c (#14)
Basic Information
Formula
K3TbC2(O3F)2
Alex-ID
agm010733867
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
895.09
ų
Cell a
15.8707
Å
Cell b
7.9574
Å
Cell c
8.3274
Å
α angle
58.33
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K3TbC2(O3F)2
K
12.00 · 21.4%
Tb
4.00 · 7.1%
C
8.00 · 14.3%
O
24.00 · 42.9%
F
8.00 · 14.3%
Energy & Stability
Energy above hull
0.0040
eV/atom
Formation energy
-2.7030
eV/atom
Corrected total energy
-387.2763
eV
Raw total energy
-370.4213
eV
Electronic Structure
Indirect band gap
4.5239
eV
Direct band gap
4.5239
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0033
μB
Additional Information
Prototype ID
AB2C2D3E6_4_spg14
Decomposition
K5Tb(CO3)4 K2TbF5 K4Tb2C3O9F4
Computed at
2024-09-25 23:16:21.539314
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: agm010733867).
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 agm010733867
data_agm010733867
_cell_length_a 15.87072
_cell_length_b 7.95737
_cell_length_c 8.32736
_cell_angle_alpha 58.33409
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 895.08886
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.00000 0.50000 1.00000
K3 K 0.00578 0.75403 0.24750 1.00000
K4 K 0.49422 0.75403 0.74750 1.00000
K5 K 0.99422 0.24597 0.75250 1.00000
K6 K 0.50578 0.24597 0.25250 1.00000
K7 K 0.50000 0.50000 0.50000 1.00000
K8 K 0.00000 0.50000 0.00000 1.00000
K9 K 0.20484 0.13028 0.11712 1.00000
K10 K 0.29516 0.13028 0.61712 1.00000
K11 K 0.79516 0.86972 0.88288 1.00000
K12 K 0.70484 0.86972 0.38288 1.00000
Tb1 Tb 0.20942 0.63579 0.62118 1.00000
Tb2 Tb 0.29058 0.63579 0.12118 1.00000
Tb3 Tb 0.79058 0.36421 0.37882 1.00000
Tb4 Tb 0.70942 0.36421 0.87882 1.00000
C1 C 0.86583 0.14323 0.13070 1.00000
C2 C 0.63417 0.14323 0.63070 1.00000
C3 C 0.13417 0.85677 0.86930 1.00000
C4 C 0.36583 0.85677 0.36930 1.00000
C5 C 0.14610 0.42487 0.34932 1.00000
C6 C 0.35390 0.42487 0.84932 1.00000
C7 C 0.85390 0.57513 0.65068 1.00000
C8 C 0.64610 0.57513 0.15068 1.00000
O1 O 0.07247 0.36735 0.41577 1.00000
O2 O 0.42753 0.36735 0.91577 1.00000
O3 O 0.92753 0.63265 0.58423 1.00000
O4 O 0.57247 0.63265 0.08423 1.00000
O5 O 0.30050 0.50153 0.91634 1.00000
O6 O 0.19950 0.50153 0.41634 1.00000
O7 O 0.69950 0.49847 0.08366 1.00000
O8 O 0.80050 0.49847 0.58366 1.00000
O9 O 0.18340 0.87773 0.98412 1.00000
O10 O 0.31660 0.87773 0.48412 1.00000
O11 O 0.81660 0.12227 0.01588 1.00000
O12 O 0.68340 0.12227 0.51588 1.00000
O13 O 0.16946 0.81860 0.75015 1.00000
O14 O 0.33054 0.81860 0.25015 1.00000
O15 O 0.83054 0.18140 0.24985 1.00000
O16 O 0.66946 0.18140 0.74985 1.00000
O17 O 0.94621 0.12613 0.12641 1.00000
O18 O 0.55379 0.12613 0.62641 1.00000
O19 O 0.05379 0.87387 0.87359 1.00000
O20 O 0.44621 0.87387 0.37359 1.00000
O21 O 0.17443 0.41570 0.20586 1.00000
O22 O 0.32557 0.41570 0.70586 1.00000
O23 O 0.82557 0.58430 0.79414 1.00000
O24 O 0.67443 0.58430 0.29414 1.00000
F1 F 0.12059 0.41183 0.81644 1.00000
F2 F 0.37941 0.41183 0.31644 1.00000
F3 F 0.87941 0.58817 0.18356 1.00000
F4 F 0.62059 0.58817 0.68356 1.00000
F5 F 0.12319 0.84776 0.40171 1.00000
F6 F 0.37681 0.84776 0.90171 1.00000
F7 F 0.87681 0.15224 0.59829 1.00000
F8 F 0.62319 0.15224 0.09829 1.00000
